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

C19H25F3N2O2Si — CID 59556973

IUPAC4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C19H25F3N2O2Si/c1-12-16(26-27(5,6)18(2,3)4)10-17(25)24(12)14-8-7-13(11-23)15(9-14)19(20,21)22/h7-9,12,16H,10H2,1-6H3/t12-,16-/m0/s1
InChIKeyIJIMBQMVLSDTFK-LRDDRELGSA-N
MW398.50 g/mol
LogP5.09
Rot. Bonds3

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

4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59556973) has the molecular formula C19H25F3N2O2Si and a molecular weight of 398.50 g/mol. Its IUPAC name is 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59556973
Molecular FormulaC19H25F3N2O2Si
Molecular Weight398.50 g/mol
Exact Mass398.16
IUPAC Name4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C19H25F3N2O2Si/c1-12-16(26-27(5,6)18(2,3)4)10-17(25)24(12)14-8-7-13(11-23)15(9-14)19(20,21)22/h7-9,12,16H,10H2,1-6H3/t12-,16-/m0/s1
InChIKeyIJIMBQMVLSDTFK-LRDDRELGSA-N
XLogP5.09
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.09
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-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 59556973) is 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IJIMBQMVLSDTFK-LRDDRELGSA-N. The full InChI is InChI=1S/C19H25F3N2O2Si/c1-12-16(26-27(5,6)18(2,3)4)10-17(25)24(12)14-8-7-13(11-23)15(9-14)19(20,21)22/h7-9,12,16H,10H2,1-6H3/t12-,16-/m0/s1.
What are the key properties of 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 398.50 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59556973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).