methyl (1r,4r)-4-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylate

• ChemBase ID: 70027
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: [C@@H]1(CC[C@@H](CC1)NC(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1CC[C@H](CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-13(2,3)18-12(16)14-10-7-5-9(6-8-10)11(15)17-4/h9-10H,5-8H2,1-4H3,(H,14,16)/t9-,10-
• InChIKey: RKOQMDUDKCMVFW-MGCOHNPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1r,4r)-4-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylate
• IUPAC Traditional name: methyl (1r,4r)-4-[(tert-butoxycarbonyl)amino]cyclohexane-1-carboxylate
• Synonyms: 4-tert-Butoxycarbonylamino-cyclohexanecarboxylic acid methyl ester; Methyl trans-4-(tert-butoxycarbonylamino)-cyclohexanecarboxylate; trans-Methyl 4-((tert-butoxycarbonyl)amino)cyclohexanecarboxylate

Database IDs

• CAS Number: 146307-51-9
• MDL Number: MFCD17015041
• PubChem SID: 162035752
• PubChem CID: 17859336

CALCULATED PROPERTIES

• Acid pKa: 15.072827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0345476
• LogD (pH = 7.4): 2.0345476
• Log P: 2.0345476
• Molar Refractivity: 66.815 cm^3
• Polarizability: 26.655312 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white crystal

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; min 97%