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

Systemtic Name: 1-[1,3-benzodioxol-5-yl-(5-bromanyl-2-ethoxy-phenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-(5-bromo-2-ethoxy-phenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-(5-bromo-2-ethoxyphenyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-(5-bromo-2-ethoxy-phenyl)methyl]nipecotic acid Formula: C22H24BrNO5 MolecularWeight: 462.33366

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)Br)C(C2=CC3=C(C=C2)OCO3)N4CCCC(C4)C(=O)O

Isomeric SMILES

CCOC1=C(C=C(C=C1)Br)C(C2=CC3=C(C=C2)OCO3)N4CCCC(C4)C(=O)O

InChI

InChI=1S/C22H24BrNO5/c1-2-27-18-8-6-16(23)11-17(18)21(24-9-3-4-15(12-24)22(25)26)14-5-7-19-20(10-14)29-13-28-19/h5-8,10-11,15,21H,2-4,9,12-13H2,1H3,(H,25,26)