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

C18H25FN2O2Si — CID 21070038

IUPAC2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)OCC1CCC(=O)N1c1cc(F)ccc1C#N
InChIInChI=1S/C18H25FN2O2Si/c1-18(2,3)24(4,5)23-12-15-8-9-17(22)21(15)16-10-14(19)7-6-13(16)11-20/h6-7,10,15H,8-9,12H2,1-5H3
InChIKeyLHPQQSDMFSKPHU-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.21
Rot. Bonds4

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

2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile (PubChem CID 21070038) has the molecular formula C18H25FN2O2Si and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
PubChem CID21070038
Molecular FormulaC18H25FN2O2Si
Molecular Weight348.49 g/mol
Exact Mass348.17
IUPAC Name2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)OCC1CCC(=O)N1c1cc(F)ccc1C#N
InChIInChI=1S/C18H25FN2O2Si/c1-18(2,3)24(4,5)23-12-15-8-9-17(22)21(15)16-10-14(19)7-6-13(16)11-20/h6-7,10,15H,8-9,12H2,1-5H3
InChIKeyLHPQQSDMFSKPHU-UHFFFAOYSA-N
XLogP4.21
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(S)-1-(2-(aminomethyl)-5-fluorophenyl)-5-((tert-butyldimethylsilyloxy)methyl)pyrrolidin-2-one
CID 68890276
CID 69433171
CID 69433171
4-[3-[Tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile
CID 72325700
((2S,3S)-3-(tert-butyldimethylsilyloxy)-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 86652882
4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 87281114
4-[2-Oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88564104
3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88564318

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
The IUPAC name of 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile (CID 21070038) is 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile is CC(C)(C)[Si](C)(C)OCC1CCC(=O)N1c1cc(F)ccc1C#N.
What is the InChIKey of 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
The InChIKey is LHPQQSDMFSKPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2Si/c1-18(2,3)24(4,5)23-12-15-8-9-17(22)21(15)16-10-14(19)7-6-13(16)11-20/h6-7,10,15H,8-9,12H2,1-5H3.
What are the key properties of 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile has a molecular weight of 348.49 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidin-1-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 21070038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).