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

• ChemBase ID: 83837
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: OC(=O)C1(CCCCC1)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1(CCCCC1)C(=O)O
• InChI: InChI=1S/C13H23NO4/c1-12(2,3)18-11(17)14-9-13(10(15)16)7-5-4-6-8-13/h4-9H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: GMSHYZKSGLWHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylic acid
• Synonyms: 1-(Aminomethyl)cyclohexanecarboxylic acid, N-BOC protected

Database IDs

• CAS Number: 204514-23-8
• MDL Number: MFCD09264198
• PubChem SID: 162070954
• PubChem CID: 17040192

CALCULATED PROPERTIES

• Acid pKa: 4.530305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5378784
• LogD (pH = 7.4): -0.2337011
• Log P: 2.5506153
• Molar Refractivity: 66.6521 cm^3
• Polarizability: 26.41152 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant