3-(4-tert-butylphenyl)pyrrolidin-2-one

• ChemBase ID: 248390
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: C1(=O)NCCC1c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)C1CCNC1=O)(C)C
• InChI: InChI=1S/C14H19NO/c1-14(2,3)11-6-4-10(5-7-11)12-8-9-15-13(12)16/h4-7,12H,8-9H2,1-3H3,(H,15,16)
• InChIKey: KNQHGACFUDBSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-(4-tert-butylphenyl)pyrrolidin-2-one
• Synonyms: 3-(4-tert-butylphenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD19350707
• PubChem SID: 164304300
• PubChem CID: 71758471

CALCULATED PROPERTIES

• Acid pKa: 14.8398
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6422372
• LogD (pH = 7.4): 2.6422372
• Log P: 2.6422372
• Molar Refractivity: 65.5933 cm^3
• Polarizability: 25.467257 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.411

Product Information

• Purity: null%