tert-butyl N-[1-(4-fluorophenyl)-2-(hydroxycarbamoyl)ethyl]carbamate

• ChemBase ID: 812215
• Molecular Formular: C14H19FN2O4
• Molecular Mass: 298.3100632
• Monoisotopic Mass: 298.13288532
• SMILES: N(C(=O)OC(C)(C)C)C(CC(=O)NO)c1ccc(cc1)F
• Canonical SMILES: ONC(=O)CC(c1ccc(cc1)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19FN2O4/c1-14(2,3)21-13(19)16-11(8-12(18)17-20)9-4-6-10(15)7-5-9/h4-7,11,20H,8H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: HMKUOJOIHMASFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(4-fluorophenyl)-2-(hydroxycarbamoyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(4-fluorophenyl)-2-(hydroxycarbamoyl)ethyl]carbamate
• Synonyms: TERT-BUTYL [1-(4-FLUOROPHENYL)-3-(HYDROXYAMINO)-3-OXOPROPYL]CARBAMATE

Database IDs

• CAS Number: 898404-67-6

CALCULATED PROPERTIES

• Acid pKa: 8.887344
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6982752
• LogD (pH = 7.4): 1.6846043
• Log P: 1.6984524
• Molar Refractivity: 73.6618 cm^3
• Polarizability: 28.56961 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%