1-[(3-ethoxy-4-methoxy-phenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[(3-ethoxy-4-methoxy-phenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[(3-ethoxy-4-methoxy-phenyl)-(5-methyl-2-thienyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-thiophenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(3-ethoxy-4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[(3-ethoxy-4-methoxy-phenyl)-(5-methyl-2-thienyl)methyl]isonipecotic acid Formula: C21H27NO4S MolecularWeight: 389.50838

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C(C2=CC=C(S2)C)N3CCC(CC3)C(=O)O)OC

Isomeric SMILES

CCOC1=C(C=CC(=C1)C(C2=CC=C(S2)C)N3CCC(CC3)C(=O)O)OC

InChI

InChI=1S/C21H27NO4S/c1-4-26-18-13-16(6-7-17(18)25-3)20(19-8-5-14(2)27-19)22-11-9-15(10-12-22)21(23)24/h5-8,13,15,20H,4,9-12H2,1-3H3,(H,23,24)