(1-{[(phenylcarbamoyl)oxy]methyl}cyclopentyl)methyl N-phenylcarbamate

• ChemBase ID: 126784
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: O=C(OCC1(CCCC1)COC(=O)Nc1ccccc1)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)OCC1(CCCC1)COC(=O)Nc1ccccc1
• InChI: InChI=1S/C21H24N2O4/c24-19(22-17-9-3-1-4-10-17)26-15-21(13-7-8-14-21)16-27-20(25)23-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,22,24)(H,23,25)
• InChIKey: IRZVVDMCEZNNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[(phenylcarbamoyl)oxy]methyl}cyclopentyl)methyl N-phenylcarbamate
• IUPAC Traditional name: cyclarbamate
• Synonyms: BSM-906M; Cyclarbamate

Database IDs

• CAS Number: 5779-54-4
• PubChem SID: 162221112
• PubChem CID: 72076
• Chemspider ID: 65062
• Unique Ingredient Identifier: 779291866J
• Wikipedia Title: Cyclarbamate

CALCULATED PROPERTIES

• Acid pKa: 12.7425585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.946016
• LogD (pH = 7.4): 4.946014
• Log P: 4.946016
• Molar Refractivity: 104.1447 cm^3
• Polarizability: 39.547234 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Rx-only