(2R,3S)-3-[(1R)-1-[(tert-butyldimethylsilyl)oxy]ethyl]-4-oxoazetidin-2-yl acetate

• ChemBase ID: 290114
• Molecular Formular: C13H25NO4Si
• Molecular Mass: 287.4274
• Monoisotopic Mass: 287.15528482
• SMILES: CC(=O)O[C@@H]1[C@H]([C@H](O[Si](C)(C(C)(C)C)C)C)C(=O)N1
• Canonical SMILES: CC(=O)O[C@H]1NC(=O)[C@H]1[C@H](O[Si](C(C)(C)C)(C)C)C
• InChI: InChI=1S/C13H25NO4Si/c1-8(18-19(6,7)13(3,4)5)10-11(16)14-12(10)17-9(2)15/h8,10,12H,1-7H3,(H,14,16)/t8-,10-,12-/m1/s1
• InChIKey: GWHDKFODLYVMQG-HLUHBDAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-3-[(1R)-1-[(tert-butyldimethylsilyl)oxy]ethyl]-4-oxoazetidin-2-yl acetate
• IUPAC Traditional name: (2R,3S)-3-[(1R)-1-[(tert-butyldimethylsilyl)oxy]ethyl]-4-oxoazetidin-2-yl acetate
• Synonyms: (2R,3S)-3-((R)-1-((tert-Butyldimethylsilyl)oxy)ethyl)-4-oxoazetidin-2-yl acetate

Database IDs

• CAS Number: 85954-95-6
• PubChem SID: 180675645
• PubChem CID: 13073890

CALCULATED PROPERTIES

• Acid pKa: 10.6731825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6648973
• LogD (pH = 7.4): 1.6646852
• Log P: 1.6649
• Molar Refractivity: 68.3004 cm^3
• Polarizability: 29.597801 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%