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

• ChemBase ID: 90067
• Molecular Formular: C13H25NO4Si
• Molecular Mass: 287.4274
• Monoisotopic Mass: 287.15528482
• SMILES: [C@@H]1(OC(=O)C)NC(=O)[C@@H]1[C@@H](O[Si](C(C)(C)C)(C)C)C
• 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-/m0/s1
• InChIKey: GWHDKFODLYVMQG-PEXQALLHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76855-69-1
• MDL Number: MFCD00077636
• PubChem SID: 162076922
• PubChem CID: 13073897

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

Safety Information

• Storage Warning: Irritant