(2R)-1-bromo-3-acetamidopropan-2-yl acetate

• ChemBase ID: 89116
• Molecular Formular: C7H12BrNO3
• Molecular Mass: 238.07908
• Monoisotopic Mass: 237.00005525
• SMILES: N(C[C@H](CBr)OC(=O)C)C(=O)C
• Canonical SMILES: BrC[C@H](OC(=O)C)CNC(=O)C
• InChI: InChI=1S/C7H12BrNO3/c1-5(10)9-4-7(3-8)12-6(2)11/h7H,3-4H2,1-2H3,(H,9,10)/t7-/m0/s1
• InChIKey: CRTDBNUWNGYKLS-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-bromo-3-acetamidopropan-2-yl acetate
• IUPAC Traditional name: (2R)-1-bromo-3-acetamidopropan-2-yl acetate
• Synonyms: (2S)-1-(Acetylamino)-3-bromoprop-2-yl acetate; (2S)-1-(Acetamido)-3-bromoprop-2-yl acetate

Database IDs

• MDL Number: MFCD07783025
• PubChem SID: 162076000
• PubChem CID: 44119532

CALCULATED PROPERTIES

• Acid pKa: 14.746544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14583693
• LogD (pH = 7.4): -0.14583671
• Log P: -0.14583668
• Molar Refractivity: 46.8034 cm^3
• Polarizability: 18.588682 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant