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

Systemtic Name: 1-[1,3-benzodioxol-5-yl-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-(3,4-dimethoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-(3,4-dimethoxyphenyl)methyl]isonipecotic acid Formula: C22H25NO6 MolecularWeight: 399.437

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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

Isomeric SMILES

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

InChI

InChI=1S/C22H25NO6/c1-26-17-5-3-15(11-19(17)27-2)21(23-9-7-14(8-10-23)22(24)25)16-4-6-18-20(12-16)29-13-28-18/h3-6,11-12,14,21H,7-10,13H2,1-2H3,(H,24,25)