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

Systemtic Name: 1-[1,3-benzodioxol-5-yl-(5-bromanyl-2-methoxy-phenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-(5-bromo-2-methoxy-phenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-(5-bromo-2-methoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-(5-bromo-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-(5-bromo-2-methoxy-phenyl)methyl]isonipecotic acid Formula: C21H22BrNO5 MolecularWeight: 448.30708

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22BrNO5/c1-26-17-5-3-15(22)11-16(17)20(23-8-6-13(7-9-23)21(24)25)14-2-4-18-19(10-14)28-12-27-18/h2-5,10-11,13,20H,6-9,12H2,1H3,(H,24,25)