3-(2-oxopyrrolidin-1-yl)propanoic acid

• ChemBase ID: 14529
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: N1(C(=O)CCC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCCC1=O
• InChI: InChI=1S/C7H11NO3/c9-6-2-1-4-8(6)5-3-7(10)11/h1-5H2,(H,10,11)
• InChIKey: XOMYTIUVNSWEAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopyrrolidin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2-oxopyrrolidin-1-yl)propanoic acid
• Synonyms: 3-(2-Oxo-pyrrolidin-1-yl)-propionic acid; 3-(2-oxopyrrolidin-1-yl)propanoic acid

Database IDs

• CAS Number: 77191-38-9
• MDL Number: MFCD05237379
• PubChem SID: 160977836
• PubChem CID: 3146688

CALCULATED PROPERTIES

• Acid pKa: 4.3537836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8153195
• LogD (pH = 7.4): -3.564131
• Log P: -0.6409372
• Molar Refractivity: 37.9386 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -0.381

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%