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

• ChemBase ID: 277704
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C1(NC(=O)OC(C)(C)C)(C(=O)O)C(C)CCCC1
• Canonical SMILES: O=C(NC1(CCCCC1C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-9-7-5-6-8-13(9,10(15)16)14-11(17)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,14,17)(H,15,16)
• InChIKey: XTHZDOCEIJAPLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13502928
• PubChem SID: 164333614
• PubChem CID: 53532670

CALCULATED PROPERTIES

• Acid pKa: 4.1157727
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3383137
• LogD (pH = 7.4): -0.35194546
• Log P: 2.7370124
• Molar Refractivity: 66.402 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: 174 - 176°C
• Hydrophobicity(logP): 3.313

Product Information

• Purity: 95%