tert-butyl N-[1-(4-fluorophenyl)-2-oxoazetidin-3-yl]carbamate

• ChemBase ID: 248800
• Molecular Formular: C14H17FN2O3
• Molecular Mass: 280.2947832
• Monoisotopic Mass: 280.12232063
• SMILES: N1(C(=O)C(C1)NC(=O)OC(C)(C)C)c1ccc(cc1)F
• Canonical SMILES: O=C(OC(C)(C)C)NC1CN(C1=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H17FN2O3/c1-14(2,3)20-13(19)16-11-8-17(12(11)18)10-6-4-9(15)5-7-10/h4-7,11H,8H2,1-3H3,(H,16,19)
• InChIKey: NUMAESSFYYTCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(4-fluorophenyl)-2-oxoazetidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(4-fluorophenyl)-2-oxoazetidin-3-yl]carbamate
• Synonyms: tert-butyl N-[1-(4-fluorophenyl)-2-oxoazetidin-3-yl]carbamate

Database IDs

• PubChem SID: 164304710
• PubChem CID: 71758592

CALCULATED PROPERTIES

• Acid pKa: 12.155722
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.826123
• LogD (pH = 7.4): 1.8261158
• Log P: 1.8261231
• Molar Refractivity: 70.2623 cm^3
• Polarizability: 27.176159 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.196

Product Information

• Purity: 95%