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

Systemtic Name: 1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl(benzothiophen-2-yl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl(benzothiophen-2-yl)methyl]nipecotic acid Formula: C22H21NO4S MolecularWeight: 395.47144

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C(C2=CC3=C(C=C2)OCO3)C4=CC5=CC=CC=C5S4)C(=O)O

Isomeric SMILES

C1CC(CN(C1)C(C2=CC3=C(C=C2)OCO3)C4=CC5=CC=CC=C5S4)C(=O)O

InChI

InChI=1S/C22H21NO4S/c24-22(25)16-5-3-9-23(12-16)21(15-7-8-17-18(10-15)27-13-26-17)20-11-14-4-1-2-6-19(14)28-20/h1-2,4,6-8,10-11,16,21H,3,5,9,12-13H2,(H,24,25)