tert-butyl N-[(2R)-1-(methanesulfonyloxy)butan-2-yl]carbamate

• ChemBase ID: 163178
• Molecular Formular: C10H21NO5S
• Molecular Mass: 267.34244
• Monoisotopic Mass: 267.11404378
• SMILES: C(C)(C)(C)OC(=O)N[C@@H](COS(=O)(=O)C)CC
• Canonical SMILES: CC[C@@H](NC(=O)OC(C)(C)C)COS(=O)(=O)C
• InChI: InChI=1S/C10H21NO5S/c1-6-8(7-15-17(5,13)14)11-9(12)16-10(2,3)4/h8H,6-7H2,1-5H3,(H,11,12)/t8-/m1/s1
• InChIKey: KJZHEULQLNAULU-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2R)-1-(methanesulfonyloxy)butan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2R)-1-(methanesulfonyloxy)butan-2-yl]carbamate
• Synonyms: Methanesulfonic Acid (R)-2-[(tert-Butoxycarbonyl)amino]butyl Ester; Methanesulfonic Acid (R)-2-tert-Butoxycarbonylaminobutyl Ester; N-[(1R)-1-[[(Methylsulfonyl)oxy]methyl]propyl]carbamic Acid 1,1-Dimethylethyl Ester; N-tert-Butoxycarbonyl (R)-2-Aminobutan-1-ol Methanesulfonic Acid

Database IDs

• CAS Number: 474645-98-2
• PubChem SID: 162257313
• PubChem CID: 11173183

CALCULATED PROPERTIES

• Acid pKa: 13.90837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0517981
• LogD (pH = 7.4): 1.051798
• Log P: 1.0517981
• Molar Refractivity: 62.7794 cm^3
• Polarizability: 26.037207 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethylformamide; DMSO
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B690260

Torcetrapib intermediate.