tert-butyl N-acetyl-N-[(tert-butoxy)carbonyl]carbamate

• ChemBase ID: 294598
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: O=C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C
• Canonical SMILES: CC(=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO5/c1-8(14)13(9(15)17-11(2,3)4)10(16)18-12(5,6)7/h1-7H3
• InChIKey: JRIWBSVVECUGGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-acetyl-N-[(tert-butoxy)carbonyl]carbamate
• IUPAC Traditional name: tert-butyl N-acetyl-N-(tert-butoxycarbonyl)carbamate
• Synonyms: (Di-tert-butoxycarbonyl)acetylamine

Database IDs

• PubChem SID: 180680129
• PubChem CID: 19694868

CALCULATED PROPERTIES

• Acid pKa: 19.442778
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2934299
• LogD (pH = 7.4): 2.2934299
• Log P: 2.2934299
• Molar Refractivity: 64.4561 cm^3
• Polarizability: 25.666307 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%