4-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C21H29F3N2O2Si — CID 59556981

IUPAC4-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H29F3N2O2Si/c1-13-17(28-29(7,8)19(2,3)4)20(5,6)18(27)26(13)15-10-9-14(12-25)16(11-15)21(22,23)24/h9-11,13,17H,1-8H3/t13-,17-/m0/s1
InChIKeyKTVYKKXASRMNJG-GUYCJALGSA-N
MW426.56 g/mol
LogP5.73
Rot. Bonds3

About 4-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59556981) has the molecular formula C21H29F3N2O2Si and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59556981
Molecular FormulaC21H29F3N2O2Si
Molecular Weight426.56 g/mol
Exact Mass426.20
IUPAC Name4-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H29F3N2O2Si/c1-13-17(28-29(7,8)19(2,3)4)20(5,6)18(27)26(13)15-10-9-14(12-25)16(11-15)21(22,23)24/h9-11,13,17H,1-8H3/t13-,17-/m0/s1
InChIKeyKTVYKKXASRMNJG-GUYCJALGSA-N
XLogP5.73
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 59556981) is 4-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KTVYKKXASRMNJG-GUYCJALGSA-N. The full InChI is InChI=1S/C21H29F3N2O2Si/c1-13-17(28-29(7,8)19(2,3)4)20(5,6)18(27)26(13)15-10-9-14(12-25)16(11-15)21(22,23)24/h9-11,13,17H,1-8H3/t13-,17-/m0/s1.
What are the key properties of 4-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 426.56 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59556981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).