methyl 1-(2-chloroacetamido)-4-methylcyclohexane-1-carboxylate

• ChemBase ID: 260694
• Molecular Formular: C11H18ClNO3
• Molecular Mass: 247.71852
• Monoisotopic Mass: 247.09752112
• SMILES: C1(C(=O)OC)(NC(=O)CCl)CCC(CC1)C
• Canonical SMILES: ClCC(=O)NC1(CCC(CC1)C)C(=O)OC
• InChI: InChI=1S/C11H18ClNO3/c1-8-3-5-11(6-4-8,10(15)16-2)13-9(14)7-12/h8H,3-7H2,1-2H3,(H,13,14)
• InChIKey: OCRSDKHXTPKXCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-chloroacetamido)-4-methylcyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 1-(2-chloroacetamido)-4-methylcyclohexane-1-carboxylate
• Synonyms: methyl 1-(2-chloroacetamido)-4-methylcyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164316604
• PubChem CID: 71758719

CALCULATED PROPERTIES

• Acid pKa: 10.019561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.669034
• LogD (pH = 7.4): 1.668123
• Log P: 1.6690457
• Molar Refractivity: 60.5721 cm^3
• Polarizability: 24.1463 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.275

Product Information

• Purity: 95%