1.0 2020-03-10 17:01:33 UTC 2020-04-22 18:56:12 UTC BMDB0096122 BMDB96122 4-Hydroxystachydrine 4-Hydroxy-stachydrine (2R)-4-Hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid C7H13NO3 159.183 159.089543287 (2R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate (2R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate [H]OC1C[C@H](C([O-])=O)[N+](C)(C)C1 InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5?,6-/m1/s1 MUNWAHDYFVYIKH-PRJDIBJQSA-N belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 1,2-aminoalcohols Azacyclic compounds Carbonyl compounds Carboxylic acid salts Carboxylic acids D-alpha-amino acids Hydrocarbon derivatives Monocarboxylic acids and derivatives N-alkylpyrrolidines Organic oxides Organic salts Organopnictogen compounds Pyrrolidine carboxylic acids Secondary alcohols Tetraalkylammonium salts 1,2-aminoalcohol Alcohol Aliphatic heteromonocyclic compound Alpha-amino acid Amine Azacycle Carbonyl group Carboxylic acid Carboxylic acid salt D-alpha-amino acid Hydrocarbon derivative Monocarboxylic acid or derivatives N-alkylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid Pyrrolidine carboxylic acid or derivatives Quaternary ammonium salt Secondary alcohol Tetraalkylammonium salt Aliphatic heteromonocyclic compounds logp -1.54 ALOGPS logs -1.24 ALOGPS logp -5 ChemAxon pka_strongest_acidic 2.06 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (2R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate ChemAxon average_mass 159.183 ChemAxon mono_mass 159.089543287 ChemAxon smiles [H]OC1C[C@H](C([O-])=O)[N+](C)(C)C1 ChemAxon formula C7H13NO3 ChemAxon inchi InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5?,6-/m1/s1 ChemAxon inchikey MUNWAHDYFVYIKH-PRJDIBJQSA-N ChemAxon polar_surface_area 60.36 ChemAxon refractivity 61.43 ChemAxon polarizability 15.94 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 288403 Specdb::MsMs 288404 Specdb::MsMs 288405 Specdb::MsMs 327508 Specdb::MsMs 327509 Specdb::MsMs 327510 Specdb::MsMs 2341917 Specdb::MsMs 2341918 Specdb::MsMs 2341919 Specdb::MsMs 2593495 Specdb::MsMs 2593496 Specdb::MsMs 2593497 Specdb::NmrOneD 157370 Specdb::NmrOneD 157371 Specdb::NmrOneD 157372 Specdb::NmrOneD 157373 Specdb::NmrOneD 157374 Specdb::NmrOneD 157375 Specdb::NmrOneD 157376 Specdb::NmrOneD 157377 Specdb::NmrOneD 157378 Specdb::NmrOneD 157379 Specdb::NmrOneD 157380 Specdb::NmrOneD 157381 Specdb::NmrOneD 157382 Specdb::NmrOneD 157383 Specdb::NmrOneD 157384 Specdb::NmrOneD 157385 Specdb::NmrOneD 157386 Specdb::NmrOneD 157387 Specdb::NmrOneD 157388 Specdb::NmrOneD 157389 Specdb::CMs 10146 Specdb::CMs 41210 Specdb::CMs 131190 Specdb::CMs 138924 FDB111659 333078 375481