ethyl 3-(pyrrolidin-1-yl)propanoate

• ChemBase ID: 34507
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(CCC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CCN1CCCC1
• InChI: InChI=1S/C9H17NO2/c1-2-12-9(11)5-8-10-6-3-4-7-10/h2-8H2,1H3
• InChIKey: MVPICKVDHDWCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(pyrrolidin-1-yl)propanoate
• IUPAC Traditional name: ethyl 3-(pyrrolidin-1-yl)propanoate
• Synonyms: Ethyl 3-pyrrolidin-1-ylpropanoate; ethyl 3-(pyrrolidin-1-yl)propanoate

Database IDs

• CAS Number: 6317-35-7
• MDL Number: MFCD00020861
• PubChem SID: 160997814
• PubChem CID: 80590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.4190764
• LogD (pH = 7.4): -0.8577241
• Log P: 0.813665
• Molar Refractivity: 47.8308 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.678

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%