[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] 2,2,2-trichloroethanimidate

C12H22Cl3NO2Si — CID 134859214

IUPAC[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H](C=C)CO[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C12H22Cl3NO2Si/c1-7-9(18-10(16)12(13,14)15)8-17-19(5,6)11(2,3)4/h7,9,16H,1,8H2,2-6H3/b16-10+/t9-/m0/s1
InChIKeyWMUFCEZJYSGDJX-RKMZRFOKSA-N
MW346.76 g/mol
LogP4.93
Rot. Bonds5

About [(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] 2,2,2-trichloroethanimidate

[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 134859214) has the molecular formula C12H22Cl3NO2Si and a molecular weight of 346.76 g/mol. Its IUPAC name is [(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] 2,2,2-trichloroethanimidate
PubChem CID134859214
Molecular FormulaC12H22Cl3NO2Si
Molecular Weight346.76 g/mol
Exact Mass345.05
IUPAC Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H](C=C)CO[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C12H22Cl3NO2Si/c1-7-9(18-10(16)12(13,14)15)8-17-19(5,6)11(2,3)4/h7,9,16H,1,8H2,2-6H3/b16-10+/t9-/m0/s1
InChIKeyWMUFCEZJYSGDJX-RKMZRFOKSA-N
XLogP4.93
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.76
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102073389
hept-1-en-3-yl 2,2,2-trichloroethanimidate
CID 102380856
[(Z,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-enyl] 2,2,2-trichloroethanimidate
CID 101134026
tert-butyl-[2-(methoxymethoxy)but-3-enoxy]-dimethylsilane
CID 76778047
(2S)-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-ol
CID 11148647
[(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl] 2,2,2-trichloroethanimidate
CID 102076304
tert-butyl-(2-ethylbut-3-enoxy)-dimethylsilane
CID 86646162
tert-butyl-[(2S,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-3,4-dimethylhept-6-enoxy]-dimethylsilane
CID 11102001
(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-en-3-ol
CID 11276618
(2S,3Z,6S)-1-[tert-butyl(dimethyl)silyl]oxyocta-3,7-diene-2,6-diol
CID 10540140
1-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 13175134
(2R,3R,4R,5R)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]hexane-2,3,4,5-tetrol
CID 11486689

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] 2,2,2-trichloroethanimidate (CID 134859214) is [(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H](C=C)CO[Si](C)(C)C(C)(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is WMUFCEZJYSGDJX-RKMZRFOKSA-N. The full InChI is InChI=1S/C12H22Cl3NO2Si/c1-7-9(18-10(16)12(13,14)15)8-17-19(5,6)11(2,3)4/h7,9,16H,1,8H2,2-6H3/b16-10+/t9-/m0/s1.
What are the key properties of [(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] 2,2,2-trichloroethanimidate?
[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 346.76 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 134859214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).