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

Systemtic Name: 1-[1,3-benzodioxol-5-yl-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-[4-(methylthio)phenyl]methyl]-2-pyrrolidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-[4-(methylthio)phenyl]methyl]proline Formula: C20H21NO4S MolecularWeight: 371.45004

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(C2=CC3=C(C=C2)OCO3)N4CCCC4C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)C(C2=CC3=C(C=C2)OCO3)N4CCCC4C(=O)O

InChI

InChI=1S/C20H21NO4S/c1-26-15-7-4-13(5-8-15)19(21-10-2-3-16(21)20(22)23)14-6-9-17-18(11-14)25-12-24-17/h4-9,11,16,19H,2-3,10,12H2,1H3,(H,22,23)