2-{[(tert-butoxy)carbonyl]amino}-1-methylcyclohexane-1-carboxylic acid

• ChemBase ID: 246690
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C1(C(=O)O)(C(NC(=O)OC(C)(C)C)CCCC1)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCCCC1(C)C(=O)O
• InChI: InChI=1S/C13H23NO4/c1-12(2,3)18-11(17)14-9-7-5-6-8-13(9,4)10(15)16/h9H,5-8H2,1-4H3,(H,14,17)(H,15,16)
• InChIKey: IXJBTLDTKNSTOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-1-methylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-1-methylcyclohexane-1-carboxylic acid
• Synonyms: 2-{[(tert-butoxy)carbonyl]amino}-1-methylcyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164302600
• PubChem CID: 17946843

CALCULATED PROPERTIES

• Acid pKa: 4.530199
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5877432
• LogD (pH = 7.4): -0.18382765
• Log P: 2.6005754
• Molar Refractivity: 66.3929 cm^3
• Polarizability: 26.41152 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.856

Product Information

• Purity: 95%