tert-butyl N-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate

C17H24FNO2Si — CID 90167352

IUPACtert-butyl N-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C#C[Si](C)(C)C)cc1F
InChIInChI=1S/C17H24FNO2Si/c1-17(2,3)21-16(20)19-12-14-8-7-13(11-15(14)18)9-10-22(4,5)6/h7-8,11H,12H2,1-6H3,(H,19,20)
InChIKeyKZSVOSXZGXAINU-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.08
Rot. Bonds2

About tert-butyl N-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate

tert-butyl N-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate (PubChem CID 90167352) has the molecular formula C17H24FNO2Si and a molecular weight of 321.47 g/mol. Its IUPAC name is tert-butyl N-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate
PubChem CID90167352
Molecular FormulaC17H24FNO2Si
Molecular Weight321.47 g/mol
Exact Mass321.16
IUPAC Nametert-butyl N-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C#C[Si](C)(C)C)cc1F
InChIInChI=1S/C17H24FNO2Si/c1-17(2,3)21-16(20)19-12-14-8-7-13(11-15(14)18)9-10-22(4,5)6/h7-8,11H,12H2,1-6H3,(H,19,20)
InChIKeyKZSVOSXZGXAINU-UHFFFAOYSA-N
XLogP4.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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CID 4615331
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CID 3685624
tert-butyl N-((4-ethynylphenyl)methyl)carbamate
CID 50742303
tert-butyl N-[[4-[[(3,5-difluorophenyl)methylamino]methyl]phenyl]methyl]carbamate
CID 172438205
tert-butyl N-[2-fluoro-1-(4-fluorophenyl)ethyl]carbamate
CID 165911299
Tert-butyl 4-cyano-3-fluorobenzylcarbamate
CID 10911925
Tert-butyl 4-(4-fluorobenzylamino)butylcarbamate
CID 10957433
tert-butyl N-{[4-(bromomethyl)-2-fluorophenyl]methyl}carbamate
CID 165845527
tert-butyl N-[(1R,2S)-6,7-difluoro-2-[2-tri(propan-2-yl)silylethynyl]-1,2-dihydronaphthalen-1-yl]carbamate
CID 25098924
tert-butyl N-[(E,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)but-2-enyl]carbamate
CID 134954247
tert-butyl N-[(3-fluorophenyl)-tributylstannylmethyl]carbamate
CID 164684710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate (CID 90167352) is tert-butyl N-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C#C[Si](C)(C)C)cc1F.
What is the InChIKey of tert-butyl N-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate?
The InChIKey is KZSVOSXZGXAINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2Si/c1-17(2,3)21-16(20)19-12-14-8-7-13(11-15(14)18)9-10-22(4,5)6/h7-8,11H,12H2,1-6H3,(H,19,20).
What are the key properties of tert-butyl N-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate?
tert-butyl N-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate has a molecular weight of 321.47 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate is sourced from PubChem (CID 90167352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).