azetidin-3-yl cyclopropanecarboxylate

• ChemBase ID: 45815
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: C(=O)(C1CC1)OC1CNC1
• Canonical SMILES: O=C(C1CC1)OC1CNC1
• InChI: InChI=1S/C7H11NO2/c9-7(5-1-2-5)10-6-3-8-4-6/h5-6,8H,1-4H2
• InChIKey: CKHDLZAFZXUCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidin-3-yl cyclopropanecarboxylate
• IUPAC Traditional name: azetidin-3-yl cyclopropanecarboxylate
• Synonyms: 3-Azetidinyl cyclopropanecarboxylate

Database IDs

• MDL Number: MFCD13559804
• PubChem SID: 162050578
• PubChem CID: 53409713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.486687
• LogD (pH = 7.4): -0.7805664
• Log P: 0.22618328
• Molar Refractivity: 35.2376 cm^3
• Polarizability: 14.480451 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false