tert-butyl N-(3-bromo-2-oxopropyl)carbamate

• ChemBase ID: 802554
• Molecular Formular: C8H14BrNO3
• Molecular Mass: 252.10566
• Monoisotopic Mass: 251.01570531
• SMILES: N(C(=O)OC(C)(C)C)CC(=O)CBr
• Canonical SMILES: BrCC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H14BrNO3/c1-8(2,3)13-7(12)10-5-6(11)4-9/h4-5H2,1-3H3,(H,10,12)
• InChIKey: QMFDGMKSRTZSPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-bromo-2-oxopropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-bromo-2-oxopropyl)carbamate
• Synonyms: TERT-BUTYL (3-BROMO-2-OXOPROPYL)CARBAMATE

Database IDs

• CAS Number: 72072-03-8

CALCULATED PROPERTIES

• Acid pKa: 13.032192
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3970864
• LogD (pH = 7.4): 1.3970855
• Log P: 1.3970864
• Molar Refractivity: 52.1642 cm^3
• Polarizability: 20.38154 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%