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

Systemtic Name: 1-[1,3-benzodioxol-5-yl-(2-bromanyl-4,5-dimethoxy-phenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-(2-bromo-4,5-dimethoxy-phenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-(2-bromo-4,5-dimethoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-(2-bromo-4,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-(2-bromo-4,5-dimethoxy-phenyl)methyl]isonipecotic acid Formula: C22H24BrNO6 MolecularWeight: 478.33306

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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)Br)OC

Isomeric SMILES

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

InChI

InChI=1S/C22H24BrNO6/c1-27-18-10-15(16(23)11-19(18)28-2)21(24-7-5-13(6-8-24)22(25)26)14-3-4-17-20(9-14)30-12-29-17/h3-4,9-11,13,21H,5-8,12H2,1-2H3,(H,25,26)