tert-butyl (2R,4R)-2-(bromomethyl)-4-[(tert-butyldimethylsilyl)oxy]pyrrolidine-1-carboxylate

• ChemBase ID: 813829
• Molecular Formular: C16H32BrNO3Si
• Molecular Mass: 394.41968
• Monoisotopic Mass: 393.13348242
• SMILES: N1([C@H](C[C@H](C1)O[Si](C)(C)C(C)(C)C)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@H]1C[C@H](CN1C(=O)OC(C)(C)C)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C16H32BrNO3Si/c1-15(2,3)20-14(19)18-11-13(9-12(18)10-17)21-22(7,8)16(4,5)6/h12-13H,9-11H2,1-8H3/t12-,13-/m1/s1
• InChIKey: FOCUJWVBCMNIJB-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R,4R)-2-(bromomethyl)-4-[(tert-butyldimethylsilyl)oxy]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R,4R)-2-(bromomethyl)-4-[(tert-butyldimethylsilyl)oxy]pyrrolidine-1-carboxylate
• Synonyms: (2S,4R)-tert-butyl 2-(bromomethyl)-4-(tert-butyldimethylsilyloxy)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1017060-91-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8222
• LogD (pH = 7.4): 3.8222
• Log P: 3.8222
• Molar Refractivity: 90.3925 cm^3
• Polarizability: 37.712444 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%