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

• ChemBase ID: 812210
• Molecular Formular: C14H21FN2O2
• Molecular Mass: 268.3271432
• Monoisotopic Mass: 268.15870614
• SMILES: N(C(=O)OC(C)(C)C)C(CCN)c1ccc(cc1)F
• Canonical SMILES: NCCC(c1ccc(cc1)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21FN2O2/c1-14(2,3)19-13(18)17-12(8-9-16)10-4-6-11(15)7-5-10/h4-7,12H,8-9,16H2,1-3H3,(H,17,18)
• InChIKey: RJFQPCWLHIKHOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-amino-1-(4-fluorophenyl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-amino-1-(4-fluorophenyl)propyl]carbamate
• Synonyms: [3-AMINO-1-(4-FLUORO-PHENYL)-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 13.631886
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9407806
• LogD (pH = 7.4): -0.08563782
• Log P: 2.0565565
• Molar Refractivity: 72.1062 cm^3
• Polarizability: 28.153957 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%