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

• ChemBase ID: 300958
• Molecular Formular: C13H25NO4Si
• Molecular Mass: 287.4274
• Monoisotopic Mass: 287.15528482
• SMILES: C[C@H]([C@@H]1C(NC1=O)OC(=O)C)O[Si](C)(C)C(C)(C)C
• Canonical SMILES: CC(=O)OC1NC(=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-RWPGAEDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[(1R)-1-[(tert-butyldimethylsilyl)oxy]ethyl]-4-oxoazetidin-2-yl acetate
• IUPAC Traditional name: (3R)-3-[(1R)-1-[(tert-butyldimethylsilyl)oxy]ethyl]-4-oxoazetidin-2-yl acetate
• Synonyms: [3R(1'R,4R)]-(+)-4-Acetoxy-3-[1-(tert-butyldimethylsilyloxy)ethyl]-2-azetidinone; (3R,4R)-(+)-4-Acetoxy-3-[1-(R)-(tert-butyldimethylsilyloxy)ethyl]-2-azetidinone

Database IDs

• CAS Number: 76855-69-1
• EC Number: 408-050-9
• MDL Number: MFCD00077636

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

Physical Property

• Melting Point: 107-109°C
• Optical Rotation: +51 (c=1 in chloroform)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: UN3077
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36-43-51/53
• Safety Statements: 24-26-37-61
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS09
• GHS Hazard statements: H319-H317-H411
• GHS Precautionary statements: P261-P280-P305+P351+P338-P302+P352-P321-P501A

Product Information

• Purity: 98%