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

Systemtic Name: 1-[1,3-benzodioxol-5-yl-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-[4-(methylthio)phenyl]methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-[4-(methylthio)phenyl]methyl]nipecotic 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)N4CCCC(C4)C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)C(C2=CC3=C(C=C2)OCO3)N4CCCC(C4)C(=O)O

InChI

InChI=1S/C21H23NO4S/c1-27-17-7-4-14(5-8-17)20(22-10-2-3-16(12-22)21(23)24)15-6-9-18-19(11-15)26-13-25-18/h4-9,11,16,20H,2-3,10,12-13H2,1H3,(H,23,24)