ethyl 2-(pyrrolidin-1-yl)propanoate

• ChemBase ID: 52440
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(=O)(C(C)N1CCCC1)OCC
• Canonical SMILES: CCOC(=O)C(N1CCCC1)C
• InChI: InChI=1S/C9H17NO2/c1-3-12-9(11)8(2)10-6-4-5-7-10/h8H,3-7H2,1-2H3
• InChIKey: MHGPWEICKXUJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(pyrrolidin-1-yl)propanoate
• IUPAC Traditional name: ethyl 2-(pyrrolidin-1-yl)propanoate
• Synonyms: Ethyl 2-(pyrrolidyl)propionate

Database IDs

• MDL Number: MFCD12027093
• PubChem SID: 162057203
• PubChem CID: 13388942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.86212206
• LogD (pH = 7.4): 0.781907
• Log P: 1.1454165
• Molar Refractivity: 47.6253 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84°C/12mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false