tert-butyl N-[(1S,2S)-2-(methanesulfonyloxy)-1-(methoxycarbamoyl)propyl]carbamate

• ChemBase ID: 172874
• Molecular Formular: C11H22N2O7S
• Molecular Mass: 326.36658
• Monoisotopic Mass: 326.11477205
• SMILES: [C@@H]([C@@H](OS(=O)(=O)C)C)(NC(=O)OC(C)(C)C)C(=O)NOC
• Canonical SMILES: CONC(=O)[C@H]([C@@H](OS(=O)(=O)C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O7S/c1-7(20-21(6,16)17)8(9(14)13-18-5)12-10(15)19-11(2,3)4/h7-8H,1-6H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
• InChIKey: JTKUEISZGLHBIM-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S,2S)-2-(methanesulfonyloxy)-1-(methoxycarbamoyl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S,2S)-2-(methanesulfonyloxy)-1-(methoxycarbamoyl)propyl]carbamate
• Synonyms: [S-(R*,R*)]-[1-[(Methoxyamino)carbonyl]-2-[(methylsulfonyl)oxy]propyl]-carbamic Acid 1,1-Dimethylethyl Ester

Database IDs

• CAS Number: 80575-79-7
• PubChem SID: 164228784
• PubChem CID: 71750059

CALCULATED PROPERTIES

• Acid pKa: 4.6191907
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8763705
• LogD (pH = 7.4): -1.15035
• Log P: -0.21294826
• Molar Refractivity: 72.1544 cm^3
• Polarizability: 29.9323 Å^3
• Polar Surface Area: 120.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichlormethane; Methanol
• Apperance: White Solid