azetidin-3-yl oxane-4-carboxylate

• ChemBase ID: 45716
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C(=O)(OC1CNC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)OC1CNC1
• InChI: InChI=1S/C9H15NO3/c11-9(13-8-5-10-6-8)7-1-3-12-4-2-7/h7-8,10H,1-6H2
• InChIKey: QUVNLFYFLNEGRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidin-3-yl oxane-4-carboxylate
• IUPAC Traditional name: azetidin-3-yl oxane-4-carboxylate
• Synonyms: 3-Azetidinyl tetrahydro-2H-pyran-4-carboxylate

Database IDs

• MDL Number: MFCD13559743
• PubChem SID: 162050479
• PubChem CID: 53409717

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8454773
• LogD (pH = 7.4): -1.1393569
• Log P: -0.13260715
• Molar Refractivity: 46.5891 cm^3
• Polarizability: 18.872074 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false