ethyl 3-oxo-4-(pyrrolidin-1-yl)butanoate hydrochloride

• ChemBase ID: 50928
• Molecular Formular: C10H18ClNO3
• Molecular Mass: 235.70782
• Monoisotopic Mass: 235.09752112
• SMILES: C(C(=O)OCC)C(=O)CN1CCCC1.Cl
• Canonical SMILES: CCOC(=O)CC(=O)CN1CCCC1.Cl
• InChI: InChI=1S/C10H17NO3.ClH/c1-2-14-10(13)7-9(12)8-11-5-3-4-6-11;/h2-8H2,1H3;1H
• InChIKey: HUANFEIONQAATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-4-(pyrrolidin-1-yl)butanoate hydrochloride
• IUPAC Traditional name: ethyl 3-oxo-4-(pyrrolidin-1-yl)butanoate hydrochloride
• Synonyms: 3-Oxo-4-pyrrolidin-1-yl-butyric acid ethyl ester hydrochloride

Database IDs

• MDL Number: MFCD14707640
• PubChem SID: 162055691
• PubChem CID: 56832292

CALCULATED PROPERTIES

• Acid pKa: 10.354367
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.28551623
• LogD (pH = 7.4): 0.9330724
• Log P: 0.7985062
• Molar Refractivity: 53.0266 cm^3
• Polarizability: 20.8086 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false