1-benzylcyclopentyl N-[(2S)-1-oxohexan-2-yl]carbamate

• ChemBase ID: 5235
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: CCCC[C@H](NC(=O)OC1(Cc2ccccc2)CCCC1)C=O
• Canonical SMILES: CCCC[C@H](NC(=O)OC1(CCCC1)Cc1ccccc1)C=O
• InChI: InChI=1S/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/t17-/m0/s1
• InChIKey: ONABDOMWRCXLPX-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylcyclopentyl N-[(2S)-1-oxohexan-2-yl]carbamate
• IUPAC Traditional name: 1-benzylcyclopentyl N-[(2S)-1-oxohexan-2-yl]carbamate
• Synonyms: 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE

Database IDs

• PubChem SID: 99444064; 160968664
• PubChem CID: 10062714

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.946183
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4040747
• LogD (pH = 7.4): 4.4040747
• Log P: 4.4040747
• Molar Refractivity: 90.0357 cm^3
• Polarizability: 35.51057 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.84
• LOG S: -4.77
• Solubility (Water): 5.34e-03 g/l

DETAILS

DrugBank - DB07593

Drug information: experimental