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(1S,2R)-3-[(tert-butyldimethylsilyl)oxy]-2-(2,2-dichloroacetamido)-1-(4-nitrophenyl)propyl acetate
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ChemBase ID:
164058
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Molecular Formular:
C19H28Cl2N2O6Si
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Molecular Mass:
479.42692
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Monoisotopic Mass:
478.10936852
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SMILES and InChIs
SMILES:
c1c(ccc(c1)[C@@H]([C@@H](CO[Si](C(C)(C)C)(C)C)NC(=O)C(Cl)Cl)OC(=O)C)[N+](=O)[O-]
Canonical SMILES:
ClC(C(=O)N[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])OC(=O)C)CO[Si](C(C)(C)C)(C)C)Cl
InChI:
InChI=1S/C19H28Cl2N2O6Si/c1-12(24)29-16(13-7-9-14(10-8-13)23(26)27)15(22-18(25)17(20)21)11-28-30(5,6)19(2,3)4/h7-10,15-17H,11H2,1-6H3,(H,22,25)/t15-,16+/m1/s1
InChIKey:
CFLYOAVJFORAKJ-CVEARBPZSA-N
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Cite this record
CBID:164058 http://www.chembase.cn/molecule-164058.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R)-3-[(tert-butyldimethylsilyl)oxy]-2-(2,2-dichloroacetamido)-1-(4-nitrophenyl)propyl acetate
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IUPAC Traditional name
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(1S,2R)-3-[(tert-butyldimethylsilyl)oxy]-2-(2,2-dichloroacetamido)-1-(4-nitrophenyl)propyl acetate
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Synonyms
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N-[(1R,2R)-2-(Acetyloxy)-1-(O-tert-butyldimethylsilyl)methyl-2-(4-nitrophenyl)ethyl]-2,2-dichloro-acetamide
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N-[(1R,2R)-2-(Acetyloxy)-1-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-2-(4-nitrophenyl)ethyl]-2,2-dichloro-acetamide.
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Chloramphenicol 2-(O-tert-Butyldimethylsilyl)methyl 1-Acetate
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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8.046245
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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3.8623562
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LogD (pH = 7.4)
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3.7820864
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Log P
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3.8635
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Molar Refractivity
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112.2003 cm3
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Polarizability
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45.579105 Å3
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Polar Surface Area
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110.45 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent