1-[1,3-benzodioxol-5-yl-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[1,3-benzodioxol-5-yl-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-(5-ethyl-2-thienyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-(5-ethyl-2-thiophenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-(5-ethyl-2-thienyl)methyl]isonipecotic acid Formula: C20H23NO4S MolecularWeight: 373.46592

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(S1)C(C2=CC3=C(C=C2)OCO3)N4CCC(CC4)C(=O)O

Isomeric SMILES

CCC1=CC=C(S1)C(C2=CC3=C(C=C2)OCO3)N4CCC(CC4)C(=O)O

InChI

InChI=1S/C20H23NO4S/c1-2-15-4-6-18(26-15)19(21-9-7-13(8-10-21)20(22)23)14-3-5-16-17(11-14)25-12-24-16/h3-6,11,13,19H,2,7-10,12H2,1H3,(H,22,23)