ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-(2-pyridylmethyl)piperidin-1-ium-3-carboxylate CAS Name: (3S)-3-[(3-chlorophenyl)methyl]-1-(2-pyridinylmethyl)-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-(3-chlorobenzyl)-1-(2-pyridylmethyl)piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C21H26ClN2O2+ MolecularWeight: 373.89634

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=CC=CC=N2)CC3=CC(=CC=C3)Cl

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CC=CC=N2)CC3=CC(=CC=C3)Cl

InChI

InChI=1S/C21H25ClN2O2/c1-2-26-20(25)21(14-17-7-5-8-18(22)13-17)10-6-12-24(16-21)15-19-9-3-4-11-23-19/h3-5,7-9,11,13H,2,6,10,12,14-16H2,1H3/p+1/t21-/m0/s1