tert-butyl (2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethylsulfanyl)piperidine-1-carboxylate

Systemtic Name: tert-butyl (2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethylsulfanyl)piperidine-1-carboxylate Openeye Name: tert-butyl (2S,4R)-2-(tert-butylcarbamoyl)-4-(4-pyridylmethylsulfanyl)piperidine-1-carboxylate CAS Name: (2S,4R)-2-[(tert-butylamino)-oxomethyl]-4-(pyridin-4-ylmethylthio)-1-piperidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl (2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethylsulfanyl)piperidine-1-carboxylate Traditional Name: (2S,4R)-2-(tert-butylcarbamoyl)-4-(4-pyridylmethylthio)piperidine-1-carboxylic acid tert-butyl ester Formula: C21H33N3O3S MolecularWeight: 407.57002

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C1CC(CCN1C(=O)OC(C)(C)C)SCC2=CC=NC=C2

Isomeric SMILES

CC(C)(C)NC(=O)[C@@H]1C[C@@H](CCN1C(=O)OC(C)(C)C)SCC2=CC=NC=C2

InChI

InChI=1S/C21H33N3O3S/c1-20(2,3)23-18(25)17-13-16(28-14-15-7-10-22-11-8-15)9-12-24(17)19(26)27-21(4,5)6/h7-8,10-11,16-17H,9,12-14H2,1-6H3,(H,23,25)/t16-,17+/m1/s1