methyl 2-[3-(methoxymethyl)-5-oxopyrrolidin-2-yl]acetate

• ChemBase ID: 84789
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: N1C(CC(=O)OC)C(COC)CC1=O
• Canonical SMILES: COCC1CC(=O)NC1CC(=O)OC
• InChI: InChI=1S/C9H15NO4/c1-13-5-6-3-8(11)10-7(6)4-9(12)14-2/h6-7H,3-5H2,1-2H3,(H,10,11)
• InChIKey: YSQYWGVKZBROFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-(methoxymethyl)-5-oxopyrrolidin-2-yl]acetate
• IUPAC Traditional name: methyl 2-[3-(methoxymethyl)-5-oxopyrrolidin-2-yl]acetate
• Synonyms: methyl 2-[3-(methoxymethyl)-5-oxo-2-pyrrolidinyl]acetate

Database IDs

• MDL Number: MFCD01570846
• PubChem SID: 162071905
• PubChem CID: 2794925

CALCULATED PROPERTIES

• Acid pKa: 14.170793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0459749
• LogD (pH = 7.4): -1.0459747
• Log P: -1.0459747
• Molar Refractivity: 48.5339 cm^3
• Polarizability: 19.348028 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true