2-[(1R,3R)-3-{[(tert-butoxy)carbonyl]amino}cyclohexyl]acetic acid

• ChemBase ID: 51926
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C(=O)(N[C@H]1C[C@H](CC(=O)O)CCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@@H]1CCC[C@H](C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10-6-4-5-9(7-10)8-11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-,10-/m1/s1
• InChIKey: NIMCENZKSRCKGF-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,3R)-3-{[(tert-butoxy)carbonyl]amino}cyclohexyl]acetic acid
• IUPAC Traditional name: [(1R,3R)-3-[(tert-butoxycarbonyl)amino]cyclohexyl]acetic acid
• Synonyms: trans-{[(tert-Butoxy)carbonyl]amino}cyclohexyl]-acetic acid; trans-{[(tert-butoxy)carbonyl]amino}cyclohexyl]acetic acid

Database IDs

• MDL Number: MFCD16890154
• PubChem SID: 162056689
• PubChem CID: 49757490

CALCULATED PROPERTIES

• Acid pKa: 4.059995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6252818
• LogD (pH = 7.4): -1.0463988
• 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

Product Information

• Purity: >95%