1-[1,3-benzodioxol-5-yl-(3,5-dimethylphenyl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[1,3-benzodioxol-5-yl-(3,5-dimethylphenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-(3,5-dimethylphenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-(3,5-dimethylphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-(3,5-dimethylphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-(3,5-dimethylphenyl)methyl]isonipecotic acid Formula: C22H25NO4 MolecularWeight: 367.4382

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)C(C2=CC3=C(C=C2)OCO3)N4CCC(CC4)C(=O)O)C

Isomeric SMILES

CC1=CC(=CC(=C1)C(C2=CC3=C(C=C2)OCO3)N4CCC(CC4)C(=O)O)C

InChI

InChI=1S/C22H25NO4/c1-14-9-15(2)11-18(10-14)21(23-7-5-16(6-8-23)22(24)25)17-3-4-19-20(12-17)27-13-26-19/h3-4,9-12,16,21H,5-8,13H2,1-2H3,(H,24,25)