tert-butyl (2S)-2-[(1S)-1-[(tert-butyldimethylsilyl)oxy]-2-chloroethyl]aziridine-1-carboxylate

• ChemBase ID: 162555
• Molecular Formular: C15H30ClNO3Si
• Molecular Mass: 335.9421
• Monoisotopic Mass: 335.16834804
• SMILES: C1N([C@@H]1[C@@H](CCl)O[Si](C(C)(C)C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: ClC[C@H]([C@@H]1CN1C(=O)OC(C)(C)C)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C15H30ClNO3Si/c1-14(2,3)19-13(18)17-10-11(17)12(9-16)20-21(7,8)15(4,5)6/h11-12H,9-10H2,1-8H3/t11-,12+,17?/m0/s1
• InChIKey: YQCBNZGNJSFHIJ-KJJPGHAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-[(1S)-1-[(tert-butyldimethylsilyl)oxy]-2-chloroethyl]aziridine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-[(1S)-1-[(tert-butyldimethylsilyl)oxy]-2-chloroethyl]aziridine-1-carboxylate
• Synonyms: (2S)-2-[(1S)-2-Chloro-1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]ethyl]-1-aziridinecarboxylic Acid 1,1-Dimethylethyl Ester; N-t-Boc-2S-1S-butyldimethylsilyloxy-2-chloroethyl)aziridine

Database IDs

• CAS Number: 326480-01-7
• PubChem SID: 162256690
• PubChem CID: 71314156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7068
• LogD (pH = 7.4): 3.7068
• Log P: 3.7068
• Molar Refractivity: 82.5436 cm^3
• Polarizability: 35.014187 Å^3
• Polar Surface Area: 38.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil