benzyl (2S)-2-cyano-2-(4-fluorophenyl)-2-triethylsilyloxyacetate

C22H26FNO3Si — CID 11223298

IUPACbenzyl (2S)-2-cyano-2-(4-fluorophenyl)-2-triethylsilyloxyacetate
SMILESCC[Si](CC)(CC)O[C@@](C#N)(C(=O)OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H26FNO3Si/c1-4-28(5-2,6-3)27-22(17-24,19-12-14-20(23)15-13-19)21(25)26-16-18-10-8-7-9-11-18/h7-15H,4-6,16H2,1-3H3/t22-/m1/s1
InChIKeyYMMWSOZYSVAMMN-JOCHJYFZSA-N
MW399.54 g/mol
LogP5.31
Rot. Bonds9

About benzyl (2S)-2-cyano-2-(4-fluorophenyl)-2-triethylsilyloxyacetate

benzyl (2S)-2-cyano-2-(4-fluorophenyl)-2-triethylsilyloxyacetate (PubChem CID 11223298) has the molecular formula C22H26FNO3Si and a molecular weight of 399.54 g/mol. Its IUPAC name is benzyl (2S)-2-cyano-2-(4-fluorophenyl)-2-triethylsilyloxyacetate.

Molecular Properties

Compound Namebenzyl (2S)-2-cyano-2-(4-fluorophenyl)-2-triethylsilyloxyacetate
PubChem CID11223298
Molecular FormulaC22H26FNO3Si
Molecular Weight399.54 g/mol
Exact Mass399.17
IUPAC Namebenzyl (2S)-2-cyano-2-(4-fluorophenyl)-2-triethylsilyloxyacetate
SMILESCC[Si](CC)(CC)O[C@@](C#N)(C(=O)OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H26FNO3Si/c1-4-28(5-2,6-3)27-22(17-24,19-12-14-20(23)15-13-19)21(25)26-16-18-10-8-7-9-11-18/h7-15H,4-6,16H2,1-3H3/t22-/m1/s1
InChIKeyYMMWSOZYSVAMMN-JOCHJYFZSA-N
XLogP5.31
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-cyano-2-(4-fluorophenyl)-2-triethylsilyloxyacetate?
The IUPAC name of benzyl (2S)-2-cyano-2-(4-fluorophenyl)-2-triethylsilyloxyacetate (CID 11223298) is benzyl (2S)-2-cyano-2-(4-fluorophenyl)-2-triethylsilyloxyacetate.
What is the SMILES notation for benzyl (2S)-2-cyano-2-(4-fluorophenyl)-2-triethylsilyloxyacetate?
The canonical SMILES for benzyl (2S)-2-cyano-2-(4-fluorophenyl)-2-triethylsilyloxyacetate is CC[Si](CC)(CC)O[C@@](C#N)(C(=O)OCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of benzyl (2S)-2-cyano-2-(4-fluorophenyl)-2-triethylsilyloxyacetate?
The InChIKey is YMMWSOZYSVAMMN-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26FNO3Si/c1-4-28(5-2,6-3)27-22(17-24,19-12-14-20(23)15-13-19)21(25)26-16-18-10-8-7-9-11-18/h7-15H,4-6,16H2,1-3H3/t22-/m1/s1.
What are the key properties of benzyl (2S)-2-cyano-2-(4-fluorophenyl)-2-triethylsilyloxyacetate?
benzyl (2S)-2-cyano-2-(4-fluorophenyl)-2-triethylsilyloxyacetate has a molecular weight of 399.54 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-cyano-2-(4-fluorophenyl)-2-triethylsilyloxyacetate is sourced from PubChem (CID 11223298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).