tert-butyl N-(1-oxopropan-2-yl)carbamate

• ChemBase ID: 288848
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: CC(NC(=O)OC(C)(C)C)C=O
• Canonical SMILES: O=CC(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C8H15NO3/c1-6(5-10)9-7(11)12-8(2,3)4/h5-6H,1-4H3,(H,9,11)
• InChIKey: OEQRZPWMXXJEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-oxopropan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-oxopropan-2-yl)carbamate
• Synonyms: tert-Butyl (1-oxopropan-2-yl)carbamate

Database IDs

• CAS Number: 114857-00-0
• PubChem SID: 180674379
• PubChem CID: 545705

CALCULATED PROPERTIES

• Acid pKa: 13.875046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7547698
• LogD (pH = 7.4): 0.7547697
• Log P: 0.7547698
• Molar Refractivity: 44.4449 cm^3
• Polarizability: 17.487404 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%