1.0 2016-09-30 22:44:09 UTC 2020-05-11 20:22:17 UTC BMDB0001324 BMDB01324 N'-Hydroxymethylnorcotinine (5S)-1-(Hydroxymethyl)-5-(3-pyridinyl)-2-pyrrolidinone (S)-1-(Hydroxymethyl)-5-(3-pyridinyl)-2-pyrrolidinone N'-hydroxymethyl-norcotinine N-(Hydroxymethyl)-norcotinine N-Hydroxymethylnorcotinine 5-(3'-Pyridyl)-1-hydroxymethyl-2-pyrrolidone N-(Hydroxymethyl)norcotinine C10H12N2O2 192.2145 192.089877638 (5S)-1-(hydroxymethyl)-5-(pyridin-3-yl)pyrrolidin-2-one (5S)-1-(hydroxymethyl)-5-(pyridin-3-yl)pyrrolidin-2-one 157129-55-0 OCN1[C@@H](CCC1=O)C1=CN=CC=C1 InChI=1S/C10H12N2O2/c13-7-12-9(3-4-10(12)14)8-2-1-5-11-6-8/h1-2,5-6,9,13H,3-4,7H2/t9-/m0/s1 GQUFOBHEPVFQMD-VIFPVBQESA-N belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines Alkaloids and derivatives Alkanolamines Azacyclic compounds Carbonyl compounds Heteroaromatic compounds Hydrocarbon derivatives Lactams N-alkylpyrrolidines Organic oxides Organopnictogen compounds Pyrrolidine-2-ones Tertiary carboxylic acid amides 2-pyrrolidone Alkaloid or derivatives Alkanolamine Aromatic heteromonocyclic compound Azacycle Carbonyl group Carboxamide group Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Lactam N-alkylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrolidine Pyrrolidinylpyridine Pyrrolidone Tertiary carboxylic acid amide Aromatic heteromonocyclic compounds Solid logp -0.66 ALOGPS logs -0.67 ALOGPS logp -0.37 ChemAxon pka_strongest_acidic 14 ChemAxon pka_strongest_basic 4.79 ChemAxon iupac (5S)-1-(hydroxymethyl)-5-(pyridin-3-yl)pyrrolidin-2-one ChemAxon average_mass 192.2145 ChemAxon mono_mass 192.089877638 ChemAxon smiles OCN1[C@@H](CCC1=O)C1=CN=CC=C1 ChemAxon formula C10H12N2O2 ChemAxon inchi InChI=1S/C10H12N2O2/c13-7-12-9(3-4-10(12)14)8-2-1-5-11-6-8/h1-2,5-6,9,13H,3-4,7H2/t9-/m0/s1 ChemAxon inchikey GQUFOBHEPVFQMD-VIFPVBQESA-N ChemAxon polar_surface_area 53.43 ChemAxon refractivity 50.38 ChemAxon polarizability 19.37 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 16075 Specdb::CMs 38024 Specdb::CMs 158085 Specdb::MsIr 1200 Specdb::MsIr 1201 Specdb::MsIr 1202 Specdb::MsMs 301633 Specdb::MsMs 301634 Specdb::MsMs 301635 Specdb::MsMs 344182 Specdb::MsMs 344183 Specdb::MsMs 344184 Specdb::MsMs 2806529 Specdb::MsMs 2806530 Specdb::MsMs 2806531 Specdb::MsMs 2876147 Specdb::MsMs 2876148 Specdb::MsMs 2876149 Specdb::NmrOneD 147370 Specdb::NmrOneD 147371 Specdb::NmrOneD 147372 Specdb::NmrOneD 147373 Specdb::NmrOneD 147374 Specdb::NmrOneD 147375 Specdb::NmrOneD 147376 Specdb::NmrOneD 147377 Specdb::NmrOneD 147378 Specdb::NmrOneD 147379 Specdb::NmrOneD 147380 Specdb::NmrOneD 147381 Specdb::NmrOneD 147382 Specdb::NmrOneD 147383 Specdb::NmrOneD 147384 Specdb::NmrOneD 147385 Specdb::NmrOneD 147386 Specdb::NmrOneD 147387 Specdb::NmrOneD 147388 Specdb::NmrOneD 147389 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB022555 30776545 25201488 173526