methyl 2-(4-{[(tert-butoxy)carbonyl]amino}cyclohexyl)acetate

• ChemBase ID: 21384
• Molecular Formular: C14H25NO4
• Molecular Mass: 271.3526
• Monoisotopic Mass: 271.17835829
• SMILES: C1C(CCC(C1)CC(=O)OC)NC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)CC1CCC(CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H25NO4/c1-14(2,3)19-13(17)15-11-7-5-10(6-8-11)9-12(16)18-4/h10-11H,5-9H2,1-4H3,(H,15,17)
• InChIKey: KNFRNBCZWTZJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-{[(tert-butoxy)carbonyl]amino}cyclohexyl)acetate
• IUPAC Traditional name: methyl 2-{4-[(tert-butoxycarbonyl)amino]cyclohexyl}acetate
• Synonyms: 4-N-BOC-cyclohexyacetic acid methyl ester

Database IDs

• CAS Number: 215789-45-0
• MDL Number: MFCD08704577
• PubChem SID: 160984691
• PubChem CID: 26192827

CALCULATED PROPERTIES

• Acid pKa: 15.127244
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.223149
• LogD (pH = 7.4): 2.223149
• Log P: 2.223149
• Molar Refractivity: 71.3901 cm^3
• Polarizability: 28.487598 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-81.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%