ethyl 2-oxopyrrolidine-3-carboxylate

• ChemBase ID: 143382
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: CCOC(=O)C1CCNC1=O
• Canonical SMILES: CCOC(=O)C1CCNC1=O
• InChI: InChI=1S/C7H11NO3/c1-2-11-7(10)5-3-4-8-6(5)9/h5H,2-4H2,1H3,(H,8,9)
• InChIKey: FHHMWJMUMOYGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxopyrrolidine-3-carboxylate
• IUPAC Traditional name: ethyl 2-oxopyrrolidine-3-carboxylate
• Synonyms: 2-Oxopyrrolidine-3-carboxylic acid ethyl ester; N-Boc-2-oxo-D-beta-proline ethyl ester; 2-OXO-PYRROLIDINE-3-CARBOXYLIC ACID ETHYL ESTER; 2-Oxo-pyrrolidine-3-carboxylic acid ethyl ester; Ethyl 2-oxopyrrolidine-3-carboxylate

Database IDs

• CAS Number: 36821-26-8
• MDL Number: MFCD06796534
• PubChem SID: 162237602
• PubChem CID: 12699000

CALCULATED PROPERTIES

• Acid pKa: 8.116816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3432623
• LogD (pH = 7.4): -0.41735202
• Log P: -0.3422284
• Molar Refractivity: 38.0673 cm^3
• Polarizability: 14.95568 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-75 °C; 71-75°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C7H11NO3

DETAILS

Sigma Aldrich - 721530

Packaging
500 mg in glass bottle