4-oxo-1-propylazetidine-2-carboxylic acid

• ChemBase ID: 50404
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: N1(C(=O)CC1C(=O)O)CCC
• Canonical SMILES: CCCN1C(CC1=O)C(=O)O
• InChI: InChI=1S/C7H11NO3/c1-2-3-8-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,10,11)
• InChIKey: ACZRXKUPZGCHOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1-propylazetidine-2-carboxylic acid
• IUPAC Traditional name: 4-oxo-1-propylazetidine-2-carboxylic acid
• Synonyms: 4-Oxo-1-propyl-2-azetidinecarboxylic acid

Database IDs

• MDL Number: MFCD13562983
• PubChem SID: 162055167
• PubChem CID: 53410117

CALCULATED PROPERTIES

• Acid pKa: 3.88661
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6939285
• LogD (pH = 7.4): -3.295782
• Log P: -0.07532449
• Molar Refractivity: 37.5021 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false