tert-butyl N-[[3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate

C17H24FNO2Si — CID 166459033

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

About tert-butyl N-[[3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate

tert-butyl N-[[3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate (PubChem CID 166459033) has the molecular formula C17H24FNO2Si and a molecular weight of 321.47 g/mol. Its IUPAC name is tert-butyl N-[[3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate
PubChem CID166459033
Molecular FormulaC17H24FNO2Si
Molecular Weight321.47 g/mol
Exact Mass321.16
IUPAC Nametert-butyl N-[[3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C#C[Si](C)(C)C)c(F)c1
InChIInChI=1S/C17H24FNO2Si/c1-17(2,3)21-16(20)19-12-13-7-8-14(15(18)11-13)9-10-22(4,5)6/h7-8,11H,12H2,1-6H3,(H,19,20)
InChIKeyRWJYSQWHOKRCGE-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate (CID 166459033) is tert-butyl N-[[3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C#C[Si](C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl N-[[3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate?
The InChIKey is RWJYSQWHOKRCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2Si/c1-17(2,3)21-16(20)19-12-13-7-8-14(15(18)11-13)9-10-22(4,5)6/h7-8,11H,12H2,1-6H3,(H,19,20).
What are the key properties of tert-butyl N-[[3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate?
tert-butyl N-[[3-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-[[3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methyl]carbamate is sourced from PubChem (CID 166459033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).