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

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

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)C(C2=CC=C(C=C2)SC)N3CCCC(C3)C(=O)O)OC

Isomeric SMILES

COC1=CC(=C(C=C1)C(C2=CC=C(C=C2)SC)N3CCCC(C3)C(=O)O)OC

InChI

InChI=1S/C22H27NO4S/c1-26-17-8-11-19(20(13-17)27-2)21(15-6-9-18(28-3)10-7-15)23-12-4-5-16(14-23)22(24)25/h6-11,13,16,21H,4-5,12,14H2,1-3H3,(H,24,25)