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

C20H27F3N2O2Si — CID 86652882

IUPAC3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)N1c1cccc(C#N)c1C(F)(F)F
InChIInChI=1S/C20H27F3N2O2Si/c1-7-14-16(27-28(5,6)19(2,3)4)11-17(26)25(14)15-10-8-9-13(12-24)18(15)20(21,22)23/h8-10,14,16H,7,11H2,1-6H3/t14-,16-/m0/s1
InChIKeyQBEGRFHOMKBYNI-HOCLYGCPSA-N
MW412.53 g/mol
LogP5.48
Rot. Bonds4

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

3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 86652882) has the molecular formula C20H27F3N2O2Si and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID86652882
Molecular FormulaC20H27F3N2O2Si
Molecular Weight412.53 g/mol
Exact Mass412.18
IUPAC Name3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)N1c1cccc(C#N)c1C(F)(F)F
InChIInChI=1S/C20H27F3N2O2Si/c1-7-14-16(27-28(5,6)19(2,3)4)11-17(26)25(14)15-10-8-9-13(12-24)18(15)20(21,22)23/h8-10,14,16H,7,11H2,1-6H3/t14-,16-/m0/s1
InChIKeyQBEGRFHOMKBYNI-HOCLYGCPSA-N
XLogP5.48
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.48
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 3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 86652882) is 3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)N1c1cccc(C#N)c1C(F)(F)F.
What is the InChIKey of 3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QBEGRFHOMKBYNI-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H27F3N2O2Si/c1-7-14-16(27-28(5,6)19(2,3)4)11-17(26)25(14)15-10-8-9-13(12-24)18(15)20(21,22)23/h8-10,14,16H,7,11H2,1-6H3/t14-,16-/m0/s1.
What are the key properties of 3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 412.53 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86652882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).