1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[(2,3-dimethoxyphenyl)-[4-(methylthio)phenyl]methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[(2,3-dimethoxyphenyl)-[4-(methylthio)phenyl]methyl]isonipecotic acid Formula: C22H27NO4S MolecularWeight: 401.51908

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1OC)C(C2=CC=C(C=C2)SC)N3CCC(CC3)C(=O)O

Isomeric SMILES

COC1=CC=CC(=C1OC)C(C2=CC=C(C=C2)SC)N3CCC(CC3)C(=O)O

InChI

InChI=1S/C22H27NO4S/c1-26-19-6-4-5-18(21(19)27-2)20(15-7-9-17(28-3)10-8-15)23-13-11-16(12-14-23)22(24)25/h4-10,16,20H,11-14H2,1-3H3,(H,24,25)