tert-butyl (2S)-2-(bromomethyl)-4,4-difluoropyrrolidine-1-carboxylate

• ChemBase ID: 799450
• Molecular Formular: C10H16BrF2NO2
• Molecular Mass: 300.1403464
• Monoisotopic Mass: 299.0332472
• SMILES: N1([C@@H](CC(C1)(F)F)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@@H]1CC(CN1C(=O)OC(C)(C)C)(F)F
• InChI: InChI=1S/C10H16BrF2NO2/c1-9(2,3)16-8(15)14-6-10(12,13)4-7(14)5-11/h7H,4-6H2,1-3H3/t7-/m0/s1
• InChIKey: UXTHOEXKBYNHLE-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(bromomethyl)-4,4-difluoropyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(bromomethyl)-4,4-difluoropyrrolidine-1-carboxylate
• Synonyms: (S)-tert-butyl 2-(bromomethyl)-4,4-difluoropyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1279894-15-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7994876
• LogD (pH = 7.4): 2.7994876
• Log P: 2.7994876
• Molar Refractivity: 58.8363 cm^3
• Polarizability: 22.9008 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%