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

Systemtic Name: 1-[1,3-benzodioxol-5-yl-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-[4-(methylthio)phenyl]methyl]-2-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-[4-(methylthio)phenyl]methyl]pipecolinic acid Formula: C21H23NO4S MolecularWeight: 385.47662

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(C2=CC3=C(C=C2)OCO3)N4CCCCC4C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)C(C2=CC3=C(C=C2)OCO3)N4CCCCC4C(=O)O

InChI

InChI=1S/C21H23NO4S/c1-27-16-8-5-14(6-9-16)20(22-11-3-2-4-17(22)21(23)24)15-7-10-18-19(12-15)26-13-25-18/h5-10,12,17,20H,2-4,11,13H2,1H3,(H,23,24)