1-(5-methyl-1,2-oxazole-3-carbonyl)azetidine-3-carboxylic acid

• ChemBase ID: 117166
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: c1(C(=O)N2CC(C2)C(=O)O)noc(c1)C
• Canonical SMILES: O=C(c1noc(c1)C)N1CC(C1)C(=O)O
• InChI: InChI=1S/C9H10N2O4/c1-5-2-7(10-15-5)8(12)11-3-6(4-11)9(13)14/h2,6H,3-4H2,1H3,(H,13,14)
• InChIKey: DCQBXZLSVXKBSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1,2-oxazole-3-carbonyl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-methyl-1,2-oxazole-3-carbonyl)azetidine-3-carboxylic acid
• Synonyms: 1-[(5-methylisoxazol-3-yl)carbonyl]azetidine-3-carboxylic acid

Database IDs

• PubChem SID: 162107180
• PubChem CID: 71300290

CALCULATED PROPERTIES

• Acid pKa: 3.810678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9749011
• LogD (pH = 7.4): -3.5404634
• Log P: -0.28301647
• Molar Refractivity: 50.0214 cm^3
• Polarizability: 18.301973 Å^3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.733

Product Information

• Purity: 95+%