ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-(1-oxidanidylpyridin-1-ium-3-yl)carbonyl-piperidine-3-carboxylate

Systemtic Name: ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-(1-oxidanidylpyridin-1-ium-3-yl)carbonyl-piperidine-3-carboxylate Openeye Name: ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidine-3-carboxylate CAS Name: (3S)-3-[(3-chlorophenyl)methyl]-1-[(1-oxido-3-pyridin-1-iumyl)-oxomethyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidine-3-carboxylate Traditional Name: (3S)-3-(3-chlorobenzyl)-1-(1-oxidopyridin-1-ium-3-carbonyl)nipecotic acid ethyl ester Formula: C21H23ClN2O4 MolecularWeight: 402.87132

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCCN(C1)C(=O)C2=C[N+](=CC=C2)[O-])CC3=CC(=CC=C3)Cl

Isomeric SMILES

CCOC(=O)[C@@]1(CCCN(C1)C(=O)C2=C[N+](=CC=C2)[O-])CC3=CC(=CC=C3)Cl

InChI

InChI=1S/C21H23ClN2O4/c1-2-28-20(26)21(13-16-6-3-8-18(22)12-16)9-5-10-23(15-21)19(25)17-7-4-11-24(27)14-17/h3-4,6-8,11-12,14H,2,5,9-10,13,15H2,1H3/t21-/m0/s1