azetidin-3-yl 2-methylpropanoate

• ChemBase ID: 45774
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C(=O)(OC1CNC1)C(C)C
• Canonical SMILES: CC(C(=O)OC1CNC1)C
• InChI: InChI=1S/C7H13NO2/c1-5(2)7(9)10-6-3-8-4-6/h5-6,8H,3-4H2,1-2H3
• InChIKey: NXKPVYKOZOIGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidin-3-yl 2-methylpropanoate
• IUPAC Traditional name: azetidin-3-yl 2-methylpropanoate
• Synonyms: 3-Azetidinyl 2-methylpropanoate

Database IDs

• MDL Number: MFCD13559779
• PubChem SID: 162050537
• PubChem CID: 53409701

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0229614
• LogD (pH = 7.4): -0.31684068
• Log P: 0.68990916
• Molar Refractivity: 37.0398 cm^3
• Polarizability: 15.197755 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false