tert-butyl N-methanesulfonyl-N-methylcarbamate

• ChemBase ID: 174005
• Molecular Formular: C7H15NO4S
• Molecular Mass: 209.2633
• Monoisotopic Mass: 209.07217897
• SMILES: C(=O)(N(S(=O)(=O)C)C)OC(C)(C)C
• Canonical SMILES: O=C(N(S(=O)(=O)C)C)OC(C)(C)C
• InChI: InChI=1S/C7H15NO4S/c1-7(2,3)12-6(9)8(4)13(5,10)11/h1-5H3
• InChIKey: GBCCMPHACGIDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-methanesulfonyl-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-methanesulfonyl-N-methylcarbamate
• Synonyms: N-(tert-Butoxycarbonyl)-N-methylmethanesulfonamide; N-Methyl-N-(methylsulfonyl)-carbamic Acid 1,1-Dimethylethyl Ester

Database IDs

• CAS Number: 894351-83-8
• PubChem SID: 164229915
• PubChem CID: 57476619

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35028565
• LogD (pH = 7.4): 0.35028565
• Log P: 0.35028565
• Molar Refractivity: 47.9587 cm^3
• Polarizability: 19.824057 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Liquid

DETAILS

Toronto Research Chemicals - M323065

Reagent used in the preparation of Naratriptan (N378730).