1-(2-hydroxyethyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 34620
• Molecular Formular: C7H11NO4
• Molecular Mass: 173.16654
• Monoisotopic Mass: 173.06880784
• SMILES: C1C(=O)N(CC1C(=O)O)CCO
• Canonical SMILES: OCCN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C7H11NO4/c9-2-1-8-4-5(7(11)12)3-6(8)10/h5,9H,1-4H2,(H,11,12)
• InChIKey: LYORUPRFHVMNOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxyethyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2-Hydroxyethyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 43094-95-7
• MDL Number: MFCD07357604
• PubChem SID: 160997927
• PubChem CID: 198617

CALCULATED PROPERTIES

• Acid pKa: 4.097183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.083815
• LogD (pH = 7.4): -4.768091
• Log P: -1.6673833
• Molar Refractivity: 39.5328 cm^3
• Polarizability: 15.419314 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false