1-benzyl-2-methylpyrrolidin-3-one

• ChemBase ID: 161649
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: C1(=O)CCN(C1C)Cc1ccccc1
• Canonical SMILES: CC1N(CCC1=O)Cc1ccccc1
• InChI: InChI=1S/C12H15NO/c1-10-12(14)7-8-13(10)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
• InChIKey: KQGNDKNHORROII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-methylpyrrolidin-3-one
• IUPAC Traditional name: 1-benzyl-2-methylpyrrolidin-3-one
• Synonyms: 2-Methyl-1-(phenylmethyl)-3-pyrrolidinone; 1-Benzyl-2-methyl-3-pyrrolidone

Database IDs

• CAS Number: 69079-26-1
• PubChem SID: 162255784
• PubChem CID: 12430982

CALCULATED PROPERTIES

• Acid pKa: 17.714169
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4704499
• LogD (pH = 7.4): 2.2041497
• Log P: 2.2293575
• Molar Refractivity: 56.8706 cm^3
• Polarizability: 22.258694 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Orange Oil

Safety Information

• Storage Condition: Refrigerator

REFERENCES

• Iwanami, S., et al.: J. Med. Chem., 24, 1224 (1981)