[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]methyl N-phenylcarbamate

• ChemBase ID: 185968
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: C1(=C(CCC1C(=C)C)C)COC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)OCC1=C(C)CCC1C(=C)C
• InChI: InChI=1S/C17H21NO2/c1-12(2)15-10-9-13(3)16(15)11-20-17(19)18-14-7-5-4-6-8-14/h4-8,15H,1,9-11H2,2-3H3,(H,18,19)
• InChIKey: GEDFNLATXSUYOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]methyl N-phenylcarbamate
• IUPAC Traditional name: [2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]methyl N-phenylcarbamate

Database IDs

• PubChem SID: 164241878
• PubChem CID: 3125194

CALCULATED PROPERTIES

• Acid pKa: 13.030721
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0866585
• LogD (pH = 7.4): 4.0866575
• Log P: 4.0866585
• Molar Refractivity: 82.2193 cm^3
• Polarizability: 31.268812 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds