methyl 2-{2-pentyl-3-[(phenylcarbamoyl)oxy]cyclopentyl}acetate

• ChemBase ID: 181983
• Molecular Formular: C20H29NO4
• Molecular Mass: 347.44856
• Monoisotopic Mass: 347.20965841
• SMILES: C(=O)(OC1C(C(CC(=O)OC)CC1)CCCCC)Nc1ccccc1
• Canonical SMILES: CCCCCC1C(CCC1CC(=O)OC)OC(=O)Nc1ccccc1
• InChI: InChI=1S/C20H29NO4/c1-3-4-6-11-17-15(14-19(22)24-2)12-13-18(17)25-20(23)21-16-9-7-5-8-10-16/h5,7-10,15,17-18H,3-4,6,11-14H2,1-2H3,(H,21,23)
• InChIKey: AUTCMLIZMUTLIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-pentyl-3-[(phenylcarbamoyl)oxy]cyclopentyl}acetate
• IUPAC Traditional name: methyl 2-{2-pentyl-3-[(phenylcarbamoyl)oxy]cyclopentyl}acetate

Database IDs

• PubChem SID: 164237893
• PubChem CID: 3819966

CALCULATED PROPERTIES

• Acid pKa: 13.033147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8854365
• LogD (pH = 7.4): 4.8854356
• Log P: 4.8854365
• Molar Refractivity: 97.4175 cm^3
• Polarizability: 38.036354 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Rare Derivatives of Natural Compounds