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

Systemtic Name: 1-[1,3-benzodioxol-5-yl-(3-bromophenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-(3-bromophenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-(3-bromophenyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-(3-bromophenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-(3-bromophenyl)methyl]nipecotic acid Formula: C20H20BrNO4 MolecularWeight: 418.2811

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C(C2=CC(=CC=C2)Br)C3=CC4=C(C=C3)OCO4)C(=O)O

Isomeric SMILES

C1CC(CN(C1)C(C2=CC(=CC=C2)Br)C3=CC4=C(C=C3)OCO4)C(=O)O

InChI

InChI=1S/C20H20BrNO4/c21-16-5-1-3-13(9-16)19(22-8-2-4-15(11-22)20(23)24)14-6-7-17-18(10-14)26-12-25-17/h1,3,5-7,9-10,15,19H,2,4,8,11-12H2,(H,23,24)