ethyl 2-(pyrrolidin-1-yl)acetate

• ChemBase ID: 57826
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1CN(CC1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1CCCC1
• InChI: InChI=1S/C8H15NO2/c1-2-11-8(10)7-9-5-3-4-6-9/h2-7H2,1H3
• InChIKey: IIIBKVMTKMLDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(pyrrolidin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(pyrrolidin-1-yl)acetate
• Synonyms: Ethyl pyrrolidin-1-ylacetate

Database IDs

• CAS Number: 22041-19-6
• MDL Number: MFCD00012085
• PubChem SID: 162062589
• PubChem CID: 210996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1355934
• LogD (pH = 7.4): 0.36006707
• Log P: 0.5766522
• Molar Refractivity: 43.1314 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false