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

Systemtic Name: 1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]nipecotic acid Formula: C22H25NO4 MolecularWeight: 367.4382

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C(C2=CC3=C(C=C2)OCO3)N4CCCC(C4)C(=O)O)C

Isomeric SMILES

CC1=CC(=C(C=C1)C(C2=CC3=C(C=C2)OCO3)N4CCCC(C4)C(=O)O)C

InChI

InChI=1S/C22H25NO4/c1-14-5-7-18(15(2)10-14)21(23-9-3-4-17(12-23)22(24)25)16-6-8-19-20(11-16)27-13-26-19/h5-8,10-11,17,21H,3-4,9,12-13H2,1-2H3,(H,24,25)