azetidin-3-yl furan-2-carboxylate

• ChemBase ID: 45617
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(c1occc1)OC1CNC1
• Canonical SMILES: O=C(c1ccco1)OC1CNC1
• InChI: InChI=1S/C8H9NO3/c10-8(7-2-1-3-11-7)12-6-4-9-5-6/h1-3,6,9H,4-5H2
• InChIKey: QBTRJFZEMREZSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidin-3-yl furan-2-carboxylate
• IUPAC Traditional name: azetidin-3-yl furan-2-carboxylate
• Synonyms: 3-Azetidinyl 2-furoate

Database IDs

• MDL Number: MFCD13559669
• PubChem SID: 162050380
• PubChem CID: 53409697

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1512587
• LogD (pH = 7.4): -0.44491765
• Log P: 0.5608081
• Molar Refractivity: 40.8998 cm^3
• Polarizability: 16.159098 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false