1-[(2S)-1-hydroxybutan-2-yl]pyrrolidin-2-one

• ChemBase ID: 170890
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1CCC(=O)N1[C@@H](CC)CO
• Canonical SMILES: CC[C@H](N1CCCC1=O)CO
• InChI: InChI=1S/C8H15NO2/c1-2-7(6-10)9-5-3-4-8(9)11/h7,10H,2-6H2,1H3/t7-/m0/s1
• InChIKey: CTCWBXABZAYHTH-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-1-hydroxybutan-2-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(2S)-1-hydroxybutan-2-yl]pyrrolidin-2-one
• Synonyms: 1-[(1S)-1-(Hydroxymethyl)propyl]-2-pyrrolidinone

Database IDs

• CAS Number: 909566-58-1
• PubChem SID: 164226800
• PubChem CID: 11961406

CALCULATED PROPERTIES

• Acid pKa: 15.095038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10693831
• LogD (pH = 7.4): -0.10693784
• Log P: -0.106937826
• Molar Refractivity: 42.3897 cm^3
• Polarizability: 16.582787 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - H948245

Levetiracetam intermediate.

REFERENCES

• Dooley, M., et al.: Drugs, 60, 871 (2000)
• Shorvon, S., et al.: J. Neurol. Neurosurg. Psychiatry, 72, 426 (2000)