2-[(1r,4r)-4-{[(tert-butoxy)carbonyl]amino}cyclohexyl]acetic acid

• ChemBase ID: 38483
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C1C[C@@H](CC[C@H]1CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CC[C@H](CC1)CC(=O)O
• InChI: InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-6-4-9(5-7-10)8-11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-,10-
• InChIKey: IHXBNSUFUFFBRL-MGCOHNPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1r,4r)-4-{[(tert-butoxy)carbonyl]amino}cyclohexyl]acetic acid
• IUPAC Traditional name: [(1r,4r)-4-[(tert-butoxycarbonyl)amino]cyclohexyl]acetic acid
• Synonyms: Boc-trans-4-aminocyclohexane acetic acid

Database IDs

• CAS Number: 189153-10-4
• MDL Number: MFCD03844588
• PubChem SID: 161001790
• PubChem CID: 11253897

CALCULATED PROPERTIES

• Acid pKa: 4.21846
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7760246
• LogD (pH = 7.4): -0.9435563
• Log P: 2.077255
• Molar Refractivity: 66.621 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
• TSCA Listed: false