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

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

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(C2=CC3=C(C=C2)OCO3)N4CCC(CC4)C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)C(C2=CC3=C(C=C2)OCO3)N4CCC(CC4)C(=O)O

InChI

InChI=1S/C21H23NO4S/c1-27-17-5-2-14(3-6-17)20(22-10-8-15(9-11-22)21(23)24)16-4-7-18-19(12-16)26-13-25-18/h2-7,12,15,20H,8-11,13H2,1H3,(H,23,24)