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

Systemtic Name: 1-[1,3-benzodioxol-5-yl-(5-bromanyl-2-ethoxy-phenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-(5-bromo-2-ethoxy-phenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-(5-bromo-2-ethoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-(5-bromo-2-ethoxy-phenyl)methyl]isonipecotic 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)N4CCC(CC4)C(=O)O

Isomeric SMILES

CCOC1=C(C=C(C=C1)Br)C(C2=CC3=C(C=C2)OCO3)N4CCC(CC4)C(=O)O

InChI

InChI=1S/C22H24BrNO5/c1-2-27-18-6-4-16(23)12-17(18)21(24-9-7-14(8-10-24)22(25)26)15-3-5-19-20(11-15)29-13-28-19/h3-6,11-12,14,21H,2,7-10,13H2,1H3,(H,25,26)