azetidin-3-yl 2-methoxyacetate

• ChemBase ID: 45635
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: N1CC(OC(=O)COC)C1
• Canonical SMILES: COCC(=O)OC1CNC1
• InChI: InChI=1S/C6H11NO3/c1-9-4-6(8)10-5-2-7-3-5/h5,7H,2-4H2,1H3
• InChIKey: DBWTUBCMLHWZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559682
• PubChem SID: 162050398
• PubChem CID: 53409700

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4405262
• LogD (pH = 7.4): -1.734384
• Log P: -0.7277345
• Molar Refractivity: 34.2918 cm^3
• Polarizability: 14.102353 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false