ethyl (3S)-1-[[1-(2-cyanophenyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[[1-(2-cyanophenyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[[1-(2-cyanophenyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[1-(2-cyanophenyl)-2-pyrrolyl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[[1-(2-cyanophenyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[[1-(2-cyanophenyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C20H24N3O2+ MolecularWeight: 338.42346

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC2=CC=CN2C3=CC=CC=C3C#N

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CC2=CC=CN2C3=CC=CC=C3C#N

InChI

InChI=1S/C20H23N3O2/c1-2-25-20(24)17-8-5-11-22(14-17)15-18-9-6-12-23(18)19-10-4-3-7-16(19)13-21/h3-4,6-7,9-10,12,17H,2,5,8,11,14-15H2,1H3/p+1/t17-/m0/s1