1-[(3,4-diethoxyphenyl)-thiophen-3-yl-methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[(3,4-diethoxyphenyl)-thiophen-3-yl-methyl]piperidine-4-carboxylic acid Openeye Name: 1-[(3,4-diethoxyphenyl)-(3-thienyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[(3,4-diethoxyphenyl)-(3-thiophenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(3,4-diethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid Traditional Name: 1-[(3,4-diethoxyphenyl)-(3-thienyl)methyl]isonipecotic acid Formula: C21H27NO4S MolecularWeight: 389.50838

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(C2=CSC=C2)N3CCC(CC3)C(=O)O)OCC

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(C2=CSC=C2)N3CCC(CC3)C(=O)O)OCC

InChI

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