tert-butyl (3R,4S)-2-oxo-4-phenyl-3-[(triethylsilyl)oxy]azetidine-1-carboxylate

• ChemBase ID: 162653
• Molecular Formular: C20H31NO4Si
• Molecular Mass: 377.54994
• Monoisotopic Mass: 377.20223501
• SMILES: [C@@H]1([C@H](C(=O)N1C(=O)OC(C)(C)C)O[Si](CC)(CC)CC)c1ccccc1
• Canonical SMILES: CC[Si](O[C@H]1C(=O)N([C@H]1c1ccccc1)C(=O)OC(C)(C)C)(CC)CC
• InChI: InChI=1S/C20H31NO4Si/c1-7-26(8-2,9-3)25-17-16(15-13-11-10-12-14-15)21(18(17)22)19(23)24-20(4,5)6/h10-14,16-17H,7-9H2,1-6H3/t16-,17+/m0/s1
• InChIKey: LHTDXUKSFSMGCA-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,4S)-2-oxo-4-phenyl-3-[(triethylsilyl)oxy]azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R,4S)-2-oxo-4-phenyl-3-[(triethylsilyl)oxy]azetidine-1-carboxylate
• Synonyms: (3R,4S)-2-Oxo-4-phenyl-3-[(triethylsilyl)oxy]-1-azetidinecarboxylic Acid 1,1-Dimethylethyl Ester; (3R-cis)-2-Oxo-4-phenyl-3-[(triethylsilyl)oxy]-1-azetidinecarboxylic Acid 1,1-Dimethylethyl Ester; (3R,4S)-1-t-Boc-3-[(triethylsilyl)oxy]-4-phenyl-2-azatidinone

Database IDs

• CAS Number: 149198-47-0
• PubChem SID: 162256788
• PubChem CID: 15428307

CALCULATED PROPERTIES

• Acid pKa: 13.713234
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.737
• LogD (pH = 7.4): 4.737
• Log P: 4.737
• Molar Refractivity: 98.4073 cm^3
• Polarizability: 40.982887 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Syrup