ethyl (2R)-1-acetyl-5-oxopyrrolidine-2-carboxylate

• ChemBase ID: 168464
• Molecular Formular: C9H13NO4
• Molecular Mass: 199.20382
• Monoisotopic Mass: 199.0844579
• SMILES: C1C[C@@H](N(C1=O)C(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@H]1CCC(=O)N1C(=O)C
• InChI: InChI=1S/C9H13NO4/c1-3-14-9(13)7-4-5-8(12)10(7)6(2)11/h7H,3-5H2,1-2H3/t7-/m1/s1
• InChIKey: XWRQGBRYBZQVKD-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R)-1-acetyl-5-oxopyrrolidine-2-carboxylate
• IUPAC Traditional name: ethyl (2R)-1-acetyl-5-oxopyrrolidine-2-carboxylate
• Synonyms: 5-Oxo-N-acetyl-D-proline Ethyl Ester; (R)-5-Ethylcarboxyl-N-acetyl-2-pyrrolidinone

Database IDs

• CAS Number: 1315051-65-0
• PubChem SID: 162262596
• PubChem CID: 40640291

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3983594
• LogD (pH = 7.4): -0.3983594
• Log P: -0.3983594
• Molar Refractivity: 47.1714 cm^3
• Polarizability: 18.74547 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate
• Apperance: Yellow Oil
• Boiling Point: 110-118°C/1.5Hg