1-[1-oxo-1-(2H5)phenylpentan-2-yl]pyrrolidin-2-one

• ChemBase ID: 177230
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: C1CC(=O)N(C1)C(C(=O)c1ccccc1)CCC
• Canonical SMILES: CCCC(C(=O)c1ccccc1)N1CCCC1=O
• InChI: InChI=1S/C15H19NO2/c1-2-7-13(16-11-6-10-14(16)17)15(18)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3
• InChIKey: PVRCOJVUGGZXTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-oxo-1-(^2H₅)phenylpentan-2-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[1-oxo-1-(^2H₅)phenylpentan-2-yl]pyrrolidin-2-one
• Synonyms: 1-(1-Benzoylbutyl)-2-pyrrolidinone-d6; Oxo-PVP-d6; α-(2-Oxopyrrolidino)valerophenone-d6

Database IDs

• PubChem SID: 164233140
• PubChem CID: 71751908

CALCULATED PROPERTIES

• Acid pKa: 17.28178
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4121442
• LogD (pH = 7.4): 2.4121444
• Log P: 2.4121444
• Molar Refractivity: 70.6752 cm^3
• Polarizability: 27.455555 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P998532

Labelled α-(2-Oxopyrrolidino)valerophenone (P998530). New designer drug (PVP): studies on its metabolism and toxicological detection in rat urine using gas chromatographic/mass spectrometric techniques.

REFERENCES

• Sauer, C., et al.: J. Mass Spect., 44, 952 (2009)