tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate

• ChemBase ID: 297983
• Molecular Formular: C15H19F2NO3
• Molecular Mass: 299.3130664
• Monoisotopic Mass: 299.13329991
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H]1CO1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]([C@H]1OC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C15H19F2NO3/c1-15(2,3)21-14(19)18-12(13-8-20-13)6-9-4-10(16)7-11(17)5-9/h4-5,7,12-13H,6,8H2,1-3H3,(H,18,19)/t12-,13-/m0/s1
• InChIKey: NKGKCDXMOMAORK-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate
• Synonyms: (1S)-[(S)-1-(Boc-amino)-2-(3,5-difluorophenyl)ethyl]oxirane; erythro-N-Boc-3,5-difluoro-L-phenylalanine epoxide; 赤式-N-Boc-L-3,5-二氟苯丙氨酸环氧化物

Database IDs

• MDL Number: MFCD08061630
• PubChem SID: 180683514
• PubChem CID: 11415322

CALCULATED PROPERTIES

• Acid pKa: 12.6194725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0662103
• LogD (pH = 7.4): 3.0662081
• Log P: 3.0662105
• Molar Refractivity: 73.0071 cm^3
• Polarizability: 28.222675 Å^3
• Polar Surface Area: 50.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%