1-ethyl-4-oxoazetidine-2-carboxylic acid

• ChemBase ID: 50403
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: N1(C(=O)CC1C(=O)O)CC
• Canonical SMILES: CCN1C(=O)CC1C(=O)O
• InChI: InChI=1S/C6H9NO3/c1-2-7-4(6(9)10)3-5(7)8/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: RDNMQMHYNKOKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-oxoazetidine-2-carboxylic acid
• IUPAC Traditional name: 1-ethyl-4-oxoazetidine-2-carboxylic acid
• Synonyms: 1-Ethyl-4-oxo-2-azetidinecarboxylic acid

Database IDs

• MDL Number: MFCD13562982
• PubChem SID: 162055166
• PubChem CID: 53408279

CALCULATED PROPERTIES

• Acid pKa: 3.7599926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3386905
• LogD (pH = 7.4): -3.8781464
• Log P: -0.59784687
• Molar Refractivity: 32.9781 cm^3
• Polarizability: 12.907137 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false