1.0 2010-04-08 22:13:36 UTC 2019-11-26 03:15:57 UTC FDB018270 (E)-1-Cinnamoylpyrrolidine Alkaloid from the roots of kava (Piper methysticum). FDA advises against use of kava in food due to potential risk of severe liver damage (2002). (E)-1-Cinnamoylpyrrolidine is found in beverages. C13H15NO 201.2643 201.115364107 (2Z)-3-phenyl-1-(pyrrolidin-1-yl)prop-2-en-1-one (2Z)-3-phenyl-1-(pyrrolidin-1-yl)prop-2-en-1-one 52438-21-8 O=C(\C=C/C1=CC=CC=C1)N1CCCC1 InChI=1S/C13H15NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2/b9-8- JSIGICUAXLIURX-HJWRWDBZSA-N belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid. Cinnamic acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Aromatic heteromonocyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives N-acylpyrrolidines Organic oxides Organonitrogen compounds Organopnictogen compounds Styrenes Tertiary carboxylic acid amides Aromatic heteromonocyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid derivative Cinnamic acid or derivatives Hydrocarbon derivative Monocyclic benzene moiety N-acylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrolidine Styrene Tertiary carboxylic acid amide logp 2.23 ALOGPS logs -2.34 ALOGPS solubility 9.24e-01 g/l ALOGPS melting_point Mp 101-103° (94-95°) logp 2.18 ChemAxon pka_strongest_basic 1.64 ChemAxon iupac (2Z)-3-phenyl-1-(pyrrolidin-1-yl)prop-2-en-1-one ChemAxon average_mass 201.2643 ChemAxon mono_mass 201.115364107 ChemAxon smiles O=C(\C=C/C1=CC=CC=C1)N1CCCC1 ChemAxon formula C13H15NO ChemAxon inchi InChI=1S/C13H15NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2/b9-8- ChemAxon inchikey JSIGICUAXLIURX-HJWRWDBZSA-N ChemAxon polar_surface_area 20.31 ChemAxon refractivity 62.22 ChemAxon polarizability 22.63 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8033 Specdb::MsIr 8034 Specdb::CMs 14300 Specdb::CMs 162201 Specdb::MsMs 77982 Specdb::MsMs 77983 Specdb::MsMs 77984 Specdb::MsMs 138228 Specdb::MsMs 138229 Specdb::MsMs 138230 Specdb::MsMs 3036389 Specdb::MsMs 3036390 Specdb::MsMs 3036391 Specdb::MsMs 3104471 Specdb::MsMs 3104472 Specdb::MsMs 3104473 HMDB38835 #<Reference:0x000055ce32075098> Beverages Unknown generic