1-(tert-butylcarbamoyl)-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylic acid

Systemtic Name: 1-(tert-butylcarbamoyl)-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylic acid Openeye Name: 1-(tert-butylcarbamoyl)-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylic acid CAS Name: 1-[(tert-butylamino)-oxomethyl]-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-piperidinecarboxylic acid IUPAC Name: 1-(tert-butylcarbamoyl)-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]piperidine-4-carboxylic acid Traditional Name: 1-(tert-butylcarbamoyl)-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]isonipecotic acid Formula: C22H30N2O6S MolecularWeight: 450.5484

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)CC2(CCN(CC2)C(=O)NC(C)(C)C)C(=O)O

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)CC2(CCN(CC2)C(=O)NC(C)(C)C)C(=O)O

InChI

InChI=1S/C22H30N2O6S/c1-5-6-15-30-17-7-9-18(10-8-17)31(28,29)16-22(19(25)26)11-13-24(14-12-22)20(27)23-21(2,3)4/h7-10H,11-16H2,1-4H3,(H,23,27)(H,25,26)