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

• ChemBase ID: 286504
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C(=O)(NCC1CCC(C(=O)O)CC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: AZEKNJGFCSHZID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01862289
• PubChem SID: 180672035
• PubChem CID: 736918

CALCULATED PROPERTIES

• Acid pKa: 4.1737113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8600699
• LogD (pH = 7.4): -0.84750426
• Log P: 2.2036662
• Molar Refractivity: 66.7767 cm^3
• Polarizability: 26.41152 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.212

Product Information

• Purity: 95%