tert-butyl N-{1-[(4-fluorophenyl)carbamoyl]-2-hydroxyethyl}carbamate

• ChemBase ID: 248607
• Molecular Formular: C14H19FN2O4
• Molecular Mass: 298.3100632
• Monoisotopic Mass: 298.13288532
• SMILES: C(=O)(C(NC(=O)OC(C)(C)C)CO)Nc1ccc(F)cc1
• Canonical SMILES: OCC(C(=O)Nc1ccc(cc1)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19FN2O4/c1-14(2,3)21-13(20)17-11(8-18)12(19)16-10-6-4-9(15)5-7-10/h4-7,11,18H,8H2,1-3H3,(H,16,19)(H,17,20)
• InChIKey: OBIDXZBYXJRMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[(4-fluorophenyl)carbamoyl]-2-hydroxyethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[(4-fluorophenyl)carbamoyl]-2-hydroxyethyl}carbamate
• Synonyms: tert-butyl N-{1-[(4-fluorophenyl)carbamoyl]-2-hydroxyethyl}carbamate

Database IDs

• PubChem SID: 164304517
• PubChem CID: 71758538

CALCULATED PROPERTIES

• Acid pKa: 11.326946
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4434793
• LogD (pH = 7.4): 1.443429
• Log P: 1.4434799
• Molar Refractivity: 75.4077 cm^3
• Polarizability: 28.561687 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.651

Product Information

• Purity: 95%