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

Systemtic Name: ethyl (3S)-1-[[1-(3-methylphenyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[[1-(m-tolyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[1-(3-methylphenyl)-2-pyrrolyl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[[1-(3-methylphenyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[[1-(m-tolyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C20H27N2O2+ MolecularWeight: 327.44058

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC2=CC=CN2C3=CC=CC(=C3)C

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CC2=CC=CN2C3=CC=CC(=C3)C

InChI

InChI=1S/C20H26N2O2/c1-3-24-20(23)17-8-5-11-21(14-17)15-19-10-6-12-22(19)18-9-4-7-16(2)13-18/h4,6-7,9-10,12-13,17H,3,5,8,11,14-15H2,1-2H3/p+1/t17-/m0/s1