tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

• ChemBase ID: 262151
• Molecular Formular: C12H22BrNO3
• Molecular Mass: 308.21198
• Monoisotopic Mass: 307.07830557
• SMILES: N1(C(=O)OC(C)(C)C)C(O[C@@H]([C@H]1CBr)C)(C)C
• Canonical SMILES: BrC[C@@H]1[C@@H](C)OC(N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C12H22BrNO3/c1-8-9(7-13)14(12(5,6)16-8)10(15)17-11(2,3)4/h8-9H,7H2,1-6H3/t8-,9-/m1/s1
• InChIKey: VEULXYRJGBJWFF-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• IUPAC Traditional name: tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• Synonyms: tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

Database IDs

• MDL Number: MFCD09863823
• PubChem SID: 164318061
• PubChem CID: 25324510

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.785838
• LogD (pH = 7.4): 2.785838
• Log P: 2.785838
• Molar Refractivity: 69.8524 cm^3
• Polarizability: 27.497168 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.208

Product Information

• Purity: 95%