tert-butyl N-[(2R,3S)-3-[(tert-butyldimethylsilyl)oxy]-1,4-dichlorobutan-2-yl]carbamate

• ChemBase ID: 163269
• Molecular Formular: C15H31Cl2NO3Si
• Molecular Mass: 372.40304
• Monoisotopic Mass: 371.14502575
• SMILES: [C@@H]([C@@H](CCl)O[Si](C(C)(C)C)(C)C)(CCl)NC(=O)OC(C)(C)C
• Canonical SMILES: ClC[C@H]([C@@H](NC(=O)OC(C)(C)C)CCl)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C15H31Cl2NO3Si/c1-14(2,3)20-13(19)18-11(9-16)12(10-17)21-22(7,8)15(4,5)6/h11-12H,9-10H2,1-8H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: VOECCWQELBNMEF-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2R,3S)-3-[(tert-butyldimethylsilyl)oxy]-1,4-dichlorobutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2R,3S)-3-[(tert-butyldimethylsilyl)oxy]-1,4-dichlorobutan-2-yl]carbamate
• Synonyms: [(1R,2S)-3-Chloro-1-(chloromethyl)-2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]propyl]carbamic Acid 1,1-Dimethylethyl Ester; 2S-t-Butyldimethylsilyloxy-3R-(t-Boc)-amino-1,4-dichlorobutane

Database IDs

• CAS Number: 326480-00-6
• PubChem SID: 162257404
• PubChem CID: 11199585

CALCULATED PROPERTIES

• Acid pKa: 12.773509
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3417
• LogD (pH = 7.4): 4.341698
• Log P: 4.3417
• Molar Refractivity: 88.9592 cm^3
• Polarizability: 37.60022 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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