methyl 3-(azetidin-3-yloxy)propanoate

• ChemBase ID: 46110
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: N1CC(OCCC(=O)OC)C1
• Canonical SMILES: COC(=O)CCOC1CNC1
• InChI: InChI=1S/C7H13NO3/c1-10-7(9)2-3-11-6-4-8-5-6/h6,8H,2-5H2,1H3
• InChIKey: PTFGUNZEOFOCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(azetidin-3-yloxy)propanoate
• IUPAC Traditional name: methyl 3-(azetidin-3-yloxy)propanoate
• Synonyms: Methyl 3-(3-azetidinyloxy)propanoate

Database IDs

• MDL Number: MFCD13559997
• PubChem SID: 162050873
• PubChem CID: 53410605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4460251
• LogD (pH = 7.4): -1.8736871
• Log P: -0.49072176
• Molar Refractivity: 38.9912 cm^3
• Polarizability: 15.927211 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false