methyl 3-(azetidin-1-yl)propanoate

• ChemBase ID: 24979
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1(CCC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CCN1CCC1
• InChI: InChI=1S/C7H13NO2/c1-10-7(9)3-6-8-4-2-5-8/h2-6H2,1H3
• InChIKey: RDELIYPIRSMXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(azetidin-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(azetidin-1-yl)propanoate
• Synonyms: Methyl 3-azetidin-1-ylpropanoate

Database IDs

• MDL Number: MFCD09971841
• PubChem SID: 160988286
• PubChem CID: 312726

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.7704139
• LogD (pH = 7.4): -0.9982067
• Log P: -0.06050564
• Molar Refractivity: 38.4376 cm^3
• Polarizability: 15.197755 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false