methyl azetidine-3-carboxylate

• ChemBase ID: 799552
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1(CNC1)C(=O)OC
• Canonical SMILES: COC(=O)C1CNC1
• InChI: InChI=1S/C5H9NO2/c1-8-5(7)4-2-6-3-4/h4,6H,2-3H2,1H3
• InChIKey: WGEYNHXHVVYOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl azetidine-3-carboxylate
• IUPAC Traditional name: methyl azetidine-3-carboxylate
• Synonyms: methyl azetidine-3-carboxylate

Database IDs

• CAS Number: 343238-58-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6018455
• LogD (pH = 7.4): -2.150602
• Log P: -0.55119616
• Molar Refractivity: 28.3344 cm^3
• Polarizability: 11.534429 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%