ethyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate

• ChemBase ID: 67947
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(C(C(=O)CC1)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCC(=O)C1(C)C
• InChI: InChI=1S/C9H15NO3/c1-4-13-8(12)10-6-5-7(11)9(10,2)3/h4-6H2,1-3H3
• InChIKey: HWPDAUHYYHRPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate
• IUPAC Traditional name: ethyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate
• Synonyms: Ethyl 2,2-dimethyl-3-oxo-pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 106556-66-5
• MDL Number: MFCD09835297
• PubChem SID: 162033680
• PubChem CID: 13601738

CALCULATED PROPERTIES

• Acid pKa: 17.971502
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1406436
• LogD (pH = 7.4): 1.1406436
• Log P: 1.1406436
• Molar Refractivity: 47.6147 cm^3
• Polarizability: 18.603695 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%