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

C19H25FN2O2Si — CID 143477956

IUPAC2-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)O/C=C/C1CCC(=O)N1c1cc(F)ccc1C#N
InChIInChI=1S/C19H25FN2O2Si/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/h6-7,10-12,16H,8-9H2,1-5H3/b11-10+
InChIKeyOODCALPARCGEFC-ZHACJKMWSA-N
MW360.51 g/mol
LogP4.73
Rot. Bonds4

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

2-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile (PubChem CID 143477956) has the molecular formula C19H25FN2O2Si and a molecular weight of 360.51 g/mol. Its IUPAC name is 2-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
PubChem CID143477956
Molecular FormulaC19H25FN2O2Si
Molecular Weight360.51 g/mol
Exact Mass360.17
IUPAC Name2-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)O/C=C/C1CCC(=O)N1c1cc(F)ccc1C#N
InChIInChI=1S/C19H25FN2O2Si/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/h6-7,10-12,16H,8-9H2,1-5H3/b11-10+
InChIKeyOODCALPARCGEFC-ZHACJKMWSA-N
XLogP4.73
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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
1-[2-(Aminomethyl)-5-fluorophenyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-2-one
CID 21070045
(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
4-[(2S,3S)-3-(tert-butyldimethylsilyloxy)-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59556973
2-Fluoro-4-(2-oxo-5-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 67953118
(S)-1-(2-(aminomethyl)-5-fluorophenyl)-5-((tert-butyldimethylsilyloxy)methyl)pyrrolidin-2-one
CID 68890276

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
The IUPAC name of 2-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile (CID 143477956) is 2-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile is CC(C)(C)[Si](C)(C)O/C=C/C1CCC(=O)N1c1cc(F)ccc1C#N.
What is the InChIKey of 2-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
The InChIKey is OODCALPARCGEFC-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H25FN2O2Si/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/h6-7,10-12,16H,8-9H2,1-5H3/b11-10+.
What are the key properties of 2-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
2-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile has a molecular weight of 360.51 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 143477956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).