azetidin-3-yl cyclopentanecarboxylate

• ChemBase ID: 45855
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C(=O)(OC1CNC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)OC1CNC1
• InChI: InChI=1S/C9H15NO2/c11-9(7-3-1-2-4-7)12-8-5-10-6-8/h7-8,10H,1-6H2
• InChIKey: VEAXGKRNRSXBSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559830
• PubChem SID: 162050618
• PubChem CID: 53409712

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5975497
• LogD (pH = 7.4): 0.108570956
• Log P: 1.1153206
• Molar Refractivity: 44.4396 cm^3
• Polarizability: 18.148947 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