methyl 2-(2-bromo-2-methylpropanamido)-2-methylpropanoate

• ChemBase ID: 248136
• Molecular Formular: C9H16BrNO3
• Molecular Mass: 266.13224
• Monoisotopic Mass: 265.03135538
• SMILES: C(=O)(NC(C(=O)OC)(C)C)C(Br)(C)C
• Canonical SMILES: COC(=O)C(NC(=O)C(Br)(C)C)(C)C
• InChI: InChI=1S/C9H16BrNO3/c1-8(2,10)6(12)11-9(3,4)7(13)14-5/h1-5H3,(H,11,12)
• InChIKey: KMZDVVYQNWBTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-bromo-2-methylpropanamido)-2-methylpropanoate
• IUPAC Traditional name: methyl 2-(2-bromo-2-methylpropanamido)-2-methylpropanoate
• Synonyms: methyl 2-(2-bromo-2-methylpropanamido)-2-methylpropanoate

Database IDs

• PubChem SID: 164304046
• PubChem CID: 71758397

CALCULATED PROPERTIES

• Acid pKa: 9.959848
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5431511
• LogD (pH = 7.4): 1.5421059
• Log P: 1.5431644
• Molar Refractivity: 56.3674 cm^3
• Polarizability: 22.182396 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.421

Product Information

• Purity: 95%