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

Systemtic Name: 1-[1,3-benzodioxol-5-yl-(5-bromanyl-2-methoxy-phenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-(5-bromo-2-methoxy-phenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-(5-bromo-2-methoxyphenyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-(5-bromo-2-methoxy-phenyl)methyl]nipecotic 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)N4CCCC(C4)C(=O)O

Isomeric SMILES

COC1=C(C=C(C=C1)Br)C(C2=CC3=C(C=C2)OCO3)N4CCCC(C4)C(=O)O

InChI

InChI=1S/C21H22BrNO5/c1-26-17-7-5-15(22)10-16(17)20(23-8-2-3-14(11-23)21(24)25)13-4-6-18-19(9-13)28-12-27-18/h4-7,9-10,14,20H,2-3,8,11-12H2,1H3,(H,24,25)