4-(4-but-2-ynoxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

Systemtic Name: 4-(4-but-2-ynoxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid Openeye Name: 1-tert-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfanyl-piperidine-4-carboxylic acid CAS Name: 4-[(4-but-2-ynoxyphenyl)thio]-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-4-piperidinecarboxylic acid IUPAC Name: 4-(4-but-2-ynoxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid Traditional Name: 1-tert-butoxycarbonyl-4-[(4-but-2-ynoxyphenyl)thio]isonipecotic acid Formula: C21H27NO5S MolecularWeight: 405.50778

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)SC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)O

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)SC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)O

InChI

InChI=1S/C21H27NO5S/c1-5-6-15-26-16-7-9-17(10-8-16)28-21(18(23)24)11-13-22(14-12-21)19(25)27-20(2,3)4/h7-10H,11-15H2,1-4H3,(H,23,24)