methyl 2-(2-chloroacetamido)-2-methylpentanoate

• ChemBase ID: 260588
• Molecular Formular: C9H16ClNO3
• Molecular Mass: 221.68124
• Monoisotopic Mass: 221.08187106
• SMILES: C(C(=O)OC)(NC(=O)CCl)(CCC)C
• Canonical SMILES: CCCC(C(=O)OC)(NC(=O)CCl)C
• InChI: InChI=1S/C9H16ClNO3/c1-4-5-9(2,8(13)14-3)11-7(12)6-10/h4-6H2,1-3H3,(H,11,12)
• InChIKey: FKLATXULHRXHTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)-2-methylpentanoate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)-2-methylpentanoate
• Synonyms: methyl 2-(2-chloroacetamido)-2-methylpentanoate

Database IDs

• PubChem SID: 164316498
• PubChem CID: 71758716

CALCULATED PROPERTIES

• Acid pKa: 10.007175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3232181
• LogD (pH = 7.4): 1.3222808
• Log P: 1.3232301
• Molar Refractivity: 53.3017 cm^3
• Polarizability: 21.20702 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.941

Product Information

• Purity: 95%