tert-butyl N-acetylcarbamate

• ChemBase ID: 287585
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: CC(=O)NC(=O)OC(C)(C)C
• Canonical SMILES: CC(=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H13NO3/c1-5(9)8-6(10)11-7(2,3)4/h1-4H3,(H,8,9,10)
• InChIKey: WUPPVCVLOXKYBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-acetylcarbamate
• IUPAC Traditional name: tert-butyl N-acetylcarbamate
• Synonyms: tert-Butyl acetylcarbamate

Database IDs

• CAS Number: 120157-98-4
• MDL Number: MFCD11977691
• PubChem SID: 180673116
• PubChem CID: 11332620

CALCULATED PROPERTIES

• Acid pKa: 8.598242
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6312285
• LogD (pH = 7.4): 0.60520744
• Log P: 0.63157076
• Molar Refractivity: 39.461 cm^3
• Polarizability: 15.661511 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%