Showing metabocard for 2-Piperidinone (BMDB0011749)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:23:58 UTC
Update Date2020-04-22 15:46:18 UTC
BMDB IDBMDB0011749
Secondary Accession Numbers
  • BMDB11749
Metabolite Identification
Common Name2-Piperidinone
Description2-Piperidinone, also known as alpha-piperidone or 2-oxo-piperidine, belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone. Based on a literature review a significant number of articles have been published on 2-Piperidinone.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-oxo-PiperidineChEBI
2-OxopiperidineChEBI
5-PentanolactamChEBI
alpha-PiperidoneChEBI
delta-ValerolactamChEBI
PiperidinoneChEBI
PiperidonChEBI
PiperidoneChEBI
Piperidone-2ChEBI
a-PiperidoneGenerator
Α-piperidoneGenerator
Δ-valerolactamGenerator
2-PiperidoneHMDB
5-amino-Lactam-pentanoateHMDB
5-amino-Lactam-pentanoic acidHMDB
ValerolactimHMDB
Piperidin-2-oneMeSH, HMDB
2-PiperidinoneMeSH
Chemical FormulaC5H9NO
Average Molecular Weight99.1311
Monoisotopic Molecular Weight99.068413915
IUPAC Namepiperidin-2-one
Traditional Namedelta-valerolactam
CAS Registry Number675-20-7
SMILES
O=C1CCCCN1
InChI Identifier
InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)
InChI KeyXUWHAWMETYGRKB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPiperidinones
Direct ParentPiperidinones
Alternative Parents
Substituents
  • Delta-lactam
  • Piperidinone
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point39.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility291 mg/mL at 25 °CNot Available
LogP-0.46HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
logP-0.4ALOGPS
logP-0.14ChemAxon
logS0.52ALOGPS
pKa (Strongest Acidic)14.89ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.86 m³·mol⁻¹ChemAxon
Polarizability10.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0005-9000000000-1cbce19144683ef641e7View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0udi-0900000000-685a07025543d28ecbacView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a80b6b7cda436e704e7bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001l-9000000000-f37b3b1c1afb5c38f34eView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0ab9-1900000000-b82aaf6a400c4aeb324aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0005-9000000000-1cbce19144683ef641e7View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0udi-0900000000-685a07025543d28ecbacView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a80b6b7cda436e704e7bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001l-9000000000-f37b3b1c1afb5c38f34eView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0ab9-1900000000-b82aaf6a400c4aeb324aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05i4-9000000000-310ae81b8eba14881030View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3900000000-fdf8e8b56fffa826f806View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9700000000-532e46fb5d76aac2caa4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-7a15c8213ddfea3ef0b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-35fa6fd629b4d92ba945View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-75c5e190e25cb34f3e41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-3b18b4737fff701413e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-3dbeef8e1e77db0155a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-141763de51ff20917bc3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-21a1721d77cef48422a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-441451973aab8ff959f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-9600000000-f69588bfd70d3368e9fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-51254c206fff59d0b194View in MoNA
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 500 MHz, H2O, experimental)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0011749
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028421
KNApSAcK IDC00052660
Chemspider ID12144
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Piperidinone
METLIN IDNot Available
PubChem Compound12665
PDB IDNot Available
ChEBI ID77761
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available