2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethynyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile

C19H23FN2O2Si — CID 143149712

IUPAC2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethynyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)OC#CC1CCC(=O)N1c1cc(F)ccc1C#N
InChIInChI=1S/C19H23FN2O2Si/c1-19(2,3)25(4,5)24-11-10-16-8-9-18(23)22(16)17-12-15(20)7-6-14(17)13-21/h6-7,12,16H,8-9H2,1-5H3
InChIKeyHECTUTHJRKGFBX-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.18
Rot. Bonds2

About 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethynyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile

2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethynyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile (PubChem CID 143149712) has the molecular formula C19H23FN2O2Si and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethynyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethynyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
PubChem CID143149712
Molecular FormulaC19H23FN2O2Si
Molecular Weight358.49 g/mol
Exact Mass358.15
IUPAC Name2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethynyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)OC#CC1CCC(=O)N1c1cc(F)ccc1C#N
InChIInChI=1S/C19H23FN2O2Si/c1-19(2,3)25(4,5)24-11-10-16-8-9-18(23)22(16)17-12-15(20)7-6-14(17)13-21/h6-7,12,16H,8-9H2,1-5H3
InChIKeyHECTUTHJRKGFBX-UHFFFAOYSA-N
XLogP4.18
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoro-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]benzonitrile
CID 56815421
(2S)-1-(2-cyano-3-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 164631230
4-Fluoro-2-(2-oxopyrrolidin-1-yl)benzonitrile
CID 21069896
2-[2-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 21070038
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-ethynyl-5-fluorophenyl)pyrrolidin-2-one
CID 58703936
2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 58777370
2-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 58777380
4-[(2S,3S)-3-(tert-butyldimethylsilyloxy)-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile
CID 59556930
2-Fluoro-4-(2-oxo-5-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 67953118
4-[3-[Tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile
CID 72325700
CID 88874603
CID 88874603
CID 88874928
CID 88874928

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethynyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
The IUPAC name of 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethynyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile (CID 143149712) is 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethynyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethynyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethynyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile is CC(C)(C)[Si](C)(C)OC#CC1CCC(=O)N1c1cc(F)ccc1C#N.
What is the InChIKey of 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethynyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
The InChIKey is HECTUTHJRKGFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O2Si/c1-19(2,3)25(4,5)24-11-10-16-8-9-18(23)22(16)17-12-15(20)7-6-14(17)13-21/h6-7,12,16H,8-9H2,1-5H3.
What are the key properties of 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethynyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethynyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile has a molecular weight of 358.49 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethynyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 143149712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).