methyl 1-(2-chloroacetamido)cyclohexane-1-carboxylate

• ChemBase ID: 260564
• Molecular Formular: C10H16ClNO3
• Molecular Mass: 233.69194
• Monoisotopic Mass: 233.08187106
• SMILES: C1(CCCCC1)(C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NC1(CCCCC1)C(=O)OC
• InChI: InChI=1S/C10H16ClNO3/c1-15-9(14)10(12-8(13)7-11)5-3-2-4-6-10/h2-7H2,1H3,(H,12,13)
• InChIKey: APCLZSBKPHTAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22421920
• PubChem SID: 164316474
• PubChem CID: 71758712

CALCULATED PROPERTIES

• Acid pKa: 9.92404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3820121
• LogD (pH = 7.4): 1.3808773
• Log P: 1.3820266
• Molar Refractivity: 56.0235 cm^3
• Polarizability: 22.322998 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.756

Product Information

• Purity: 95%