benzyl N-[(1s,4s)-4-aminocyclohexyl]carbamate

• ChemBase ID: 287081
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: O=C(OCc1ccccc1)N[C@H]1CC[C@@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H20N2O2/c15-12-6-8-13(9-7-12)16-14(17)18-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10,15H2,(H,16,17)/t12-,13+
• InChIKey: JQVBZZUMWRXDSQ-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1s,4s)-4-aminocyclohexyl]carbamate
• IUPAC Traditional name: benzyl N-[(1s,4s)-4-aminocyclohexyl]carbamate
• Synonyms: Benzyl (cis-4-aminocyclohexyl)carbamate

Database IDs

• CAS Number: 149423-70-1
• PubChem SID: 180672612
• PubChem CID: 18650082

CALCULATED PROPERTIES

• Acid pKa: 15.213364
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1799685
• LogD (pH = 7.4): -0.7266987
• Log P: 1.8428222
• Molar Refractivity: 69.94 cm^3
• Polarizability: 27.75275 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%