ethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-2-phenylacetate

C17H25NO3Si — CID 11244104

IUPACethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-2-phenylacetate
SMILESCCOC(=O)C(C#N)(O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C17H25NO3Si/c1-7-20-15(19)17(13-18,14-11-9-8-10-12-14)21-22(5,6)16(2,3)4/h8-12H,7H2,1-6H3
InChIKeyNHKOWINVYVAHRD-UHFFFAOYSA-N
MW319.48 g/mol
LogP3.99
Rot. Bonds5

About ethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-2-phenylacetate

ethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-2-phenylacetate (PubChem CID 11244104) has the molecular formula C17H25NO3Si and a molecular weight of 319.48 g/mol. Its IUPAC name is ethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-2-phenylacetate
PubChem CID11244104
Molecular FormulaC17H25NO3Si
Molecular Weight319.48 g/mol
Exact Mass319.16
IUPAC Nameethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-2-phenylacetate
SMILESCCOC(=O)C(C#N)(O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C17H25NO3Si/c1-7-20-15(19)17(13-18,14-11-9-8-10-12-14)21-22(5,6)16(2,3)4/h8-12H,7H2,1-6H3
InChIKeyNHKOWINVYVAHRD-UHFFFAOYSA-N
XLogP3.99
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Benzeneacetic acid, alpha-[(tert-butyldimethylsilyl)oxy]-, tert-butyldimethylsilyl ester
CID 528583
Acetic acid, 2-(o-tolyl)-2-(triethylsiloxy)-, ethyl ester
CID 43989
Acetic acid, 2-(dibutylethylsiloxy)-2-(o-tolyl)-, ethyl ester
CID 55437
Acetic acid, 2-(o-tolyl)-2-(triisobutylsiloxy)-, ethyl ester
CID 55441
Ethyl 2-tert-butylperoxy-2-cyano-3-phenylpropanoate
CID 71460652
Carbethoxymandelonitrile
CID 10465538
benzyl (2S)-2-cyano-2-(4-fluorophenyl)-2-triethylsilyloxyacetate
CID 11223298
tert-butyl (2R)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate
CID 24763925
2-Ethoxycarbonyl (R)-2-hydroxy-2-(4-fluorophenyl)-acetonitrile
CID 139239215
(2R)-2-cyano-2-(4-fluorophenyl)-2-trimethylsilyloxyacetic acid
CID 146163104
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylacetate
CID 11087186
Ethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-phenylacetate
CID 13708951

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-2-phenylacetate?
The IUPAC name of ethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-2-phenylacetate (CID 11244104) is ethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-2-phenylacetate.
What is the SMILES notation for ethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-2-phenylacetate?
The canonical SMILES for ethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-2-phenylacetate is CCOC(=O)C(C#N)(O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-2-phenylacetate?
The InChIKey is NHKOWINVYVAHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3Si/c1-7-20-15(19)17(13-18,14-11-9-8-10-12-14)21-22(5,6)16(2,3)4/h8-12H,7H2,1-6H3.
What are the key properties of ethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-2-phenylacetate?
ethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-2-phenylacetate has a molecular weight of 319.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-2-phenylacetate is sourced from PubChem (CID 11244104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).