methyl 1-methyl-5-oxopyrrolidine-3-carboxylate

• ChemBase ID: 54246
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C1(C(=O)OC)CN(C(=O)C1)C
• Canonical SMILES: COC(=O)C1CC(=O)N(C1)C
• InChI: InChI=1S/C7H11NO3/c1-8-4-5(3-6(8)9)7(10)11-2/h5H,3-4H2,1-2H3
• InChIKey: JFZRRXGXEHUJCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-5-oxopyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 1-methyl-5-oxopyrrolidine-3-carboxylate
• Synonyms: 1-Methyl-5-oxo-pyrrolidine-3-carboxylic acid methyl ester; methyl 1-methyl-5-oxopyrrolidine-3-carboxylate; 1-Methyl-5-oxo-3-pyrrolidinecarboxylic acid methyl ester

Database IDs

• CAS Number: 59857-86-2; 42346-68-9
• MDL Number: MFCD00015898
• PubChem SID: 162059009
• PubChem CID: 108402

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8313872
• LogD (pH = 7.4): -0.8313872
• Log P: -0.8313872
• Molar Refractivity: 38.0096 cm^3
• Polarizability: 14.95568 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.266

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%