1-{[(tert-butoxy)carbonyl]amino}-4-methylcyclohexane-1-carboxylic acid

• ChemBase ID: 264634
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C1(NC(=O)OC(C)(C)C)(C(=O)O)CCC(CC1)C
• Canonical SMILES: CC1CCC(CC1)(NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C13H23NO4/c1-9-5-7-13(8-6-9,10(15)16)14-11(17)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,14,17)(H,15,16)
• InChIKey: CYQMEEBIPOTFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(tert-butoxy)carbonyl]amino}-4-methylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-[(tert-butoxycarbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
• Synonyms: 1-{[(tert-butoxy)carbonyl]amino}-4-methylcyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD07434866
• PubChem SID: 164320544
• PubChem CID: 17040200

CALCULATED PROPERTIES

• Acid pKa: 4.1196003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2640078
• LogD (pH = 7.4): -0.42745727
• Log P: 2.6590586
• Molar Refractivity: 66.479 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: 151 - 153°C
• Hydrophobicity(logP): 3.313

Product Information

• Purity: 95%