azetidin-3-yl 3-methylbutanoate

• ChemBase ID: 45795
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C(=O)(OC1CNC1)CC(C)C
• Canonical SMILES: CC(CC(=O)OC1CNC1)C
• InChI: InChI=1S/C8H15NO2/c1-6(2)3-8(10)11-7-4-9-5-7/h6-7,9H,3-5H2,1-2H3
• InChIKey: MWJVXASZPFAXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidin-3-yl 3-methylbutanoate
• IUPAC Traditional name: azetidin-3-yl 3-methylbutanoate
• Synonyms: 3-Azetidinyl 3-methylbutanoate

Database IDs

• MDL Number: MFCD13559791
• PubChem SID: 162050558
• PubChem CID: 53409703

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8343704
• LogD (pH = 7.4): -0.12825258
• Log P: 0.87851065
• Molar Refractivity: 41.6149 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false