methyl 1-amino-4-{[(benzyloxy)carbonyl]amino}cyclohexane-1-carboxylate hydrochloride

• ChemBase ID: 280338
• Molecular Formular: C16H23ClN2O4
• Molecular Mass: 342.81782
• Monoisotopic Mass: 342.13463491
• SMILES: C(=O)(NC1CCC(C(=O)OC)(CC1)N)OCc1ccccc1.Cl
• Canonical SMILES: COC(=O)C1(N)CCC(CC1)NC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C16H22N2O4.ClH/c1-21-14(19)16(17)9-7-13(8-10-16)18-15(20)22-11-12-5-3-2-4-6-12;/h2-6,13H,7-11,17H2,1H3,(H,18,20);1H
• InChIKey: ZVLJEHDNRITVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-amino-4-{[(benzyloxy)carbonyl]amino}cyclohexane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1-amino-4-{[(benzyloxy)carbonyl]amino}cyclohexane-1-carboxylate hydrochloride
• Synonyms: methyl 1-amino-4-{[(benzyloxy)carbonyl]amino}cyclohexanecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD09800841
• PubChem SID: 180665869
• PubChem CID: 43810851

CALCULATED PROPERTIES

• Acid pKa: 14.950464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19003338
• LogD (pH = 7.4): 1.388591
• Log P: 1.6948467
• Molar Refractivity: 80.8335 cm^3
• Polarizability: 32.222527 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.47

Product Information

• Purity: 95%
• Salt Data: HCl