tert-butyl N-[1-(4-fluorophenyl)-3-hydroxypropyl]carbamate

• ChemBase ID: 294412
• Molecular Formular: C14H20FNO3
• Molecular Mass: 269.3119032
• Monoisotopic Mass: 269.14272173
• SMILES: OCCC(NC(=O)OC(C)(C)C)c1ccc(F)cc1
• Canonical SMILES: OCCC(c1ccc(cc1)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20FNO3/c1-14(2,3)19-13(18)16-12(8-9-17)10-4-6-11(15)7-5-10/h4-7,12,17H,8-9H2,1-3H3,(H,16,18)
• InChIKey: DUIAONVVNKFUPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(4-fluorophenyl)-3-hydroxypropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(4-fluorophenyl)-3-hydroxypropyl]carbamate
• Synonyms: 3-(Boc-Amino)-3-(4-fluorophenyl)-1-propanol; 3-N-BOC-AMINO-3-(4-FLUORO-PHENYL)-PROPAN-1-OL

Database IDs

• CAS Number: 862466-16-8
• PubChem SID: 180679943
• PubChem CID: 24729693

CALCULATED PROPERTIES

• Acid pKa: 13.479854
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1634383
• LogD (pH = 7.4): 2.163438
• Log P: 2.1634383
• Molar Refractivity: 70.4487 cm^3
• Polarizability: 27.2783 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%