4-(methoxymethyl)-4-methylpyrrolidin-2-one

• ChemBase ID: 285848
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1C(=O)CC(C1)(COC)C
• Canonical SMILES: COCC1(C)CNC(=O)C1
• InChI: InChI=1S/C7H13NO2/c1-7(5-10-2)3-6(9)8-4-7/h3-5H2,1-2H3,(H,8,9)
• InChIKey: HELHLVHSHBUNGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxymethyl)-4-methylpyrrolidin-2-one
• IUPAC Traditional name: 4-(methoxymethyl)-4-methylpyrrolidin-2-one
• Synonyms: 4-(methoxymethyl)-4-methylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD21602648
• PubChem SID: 180671379
• PubChem CID: 65954616

CALCULATED PROPERTIES

• Acid pKa: 14.704054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.47428042
• LogD (pH = 7.4): -0.4742803
• Log P: -0.47428027
• Molar Refractivity: 37.6535 cm^3
• Polarizability: 14.820513 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): -1.206

Product Information

• Purity: 95%