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

Systemtic Name: 1-[1,3-benzodioxol-5-yl-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-(2,3,4-trimethoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-(2,3,4-trimethoxyphenyl)methyl]isonipecotic acid Formula: C23H27NO7 MolecularWeight: 429.46298

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C(C=C1)C(C2=CC3=C(C=C2)OCO3)N4CCC(CC4)C(=O)O)OC)OC

Isomeric SMILES

COC1=C(C(=C(C=C1)C(C2=CC3=C(C=C2)OCO3)N4CCC(CC4)C(=O)O)OC)OC

InChI

InChI=1S/C23H27NO7/c1-27-18-7-5-16(21(28-2)22(18)29-3)20(24-10-8-14(9-11-24)23(25)26)15-4-6-17-19(12-15)31-13-30-17/h4-7,12,14,20H,8-11,13H2,1-3H3,(H,25,26)