[4-fluoro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-7-yl]boronic acid

C13H19BFNO5Si — CID 178073245

IUPAC[4-fluoro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-7-yl]boronic acid
SMILESC[Si](C)(C)CCOCn1c(=O)oc2c(B(O)O)ccc(F)c21
InChIInChI=1S/C13H19BFNO5Si/c1-22(2,3)7-6-20-8-16-11-10(15)5-4-9(14(18)19)12(11)21-13(16)17/h4-5,18-19H,6-8H2,1-3H3
InChIKeyNJDSOUKHMXWPLM-UHFFFAOYSA-N
MW327.19 g/mol
LogP0.73
Rot. Bonds6

About [4-fluoro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-7-yl]boronic acid

[4-fluoro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-7-yl]boronic acid (PubChem CID 178073245) has the molecular formula C13H19BFNO5Si and a molecular weight of 327.19 g/mol. Its IUPAC name is [4-fluoro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-7-yl]boronic acid.

Molecular Properties

Compound Name[4-fluoro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-7-yl]boronic acid
PubChem CID178073245
Molecular FormulaC13H19BFNO5Si
Molecular Weight327.19 g/mol
Exact Mass327.11
IUPAC Name[4-fluoro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-7-yl]boronic acid
SMILESC[Si](C)(C)CCOCn1c(=O)oc2c(B(O)O)ccc(F)c21
InChIInChI=1S/C13H19BFNO5Si/c1-22(2,3)7-6-20-8-16-11-10(15)5-4-9(14(18)19)12(11)21-13(16)17/h4-5,18-19H,6-8H2,1-3H3
InChIKeyNJDSOUKHMXWPLM-UHFFFAOYSA-N
XLogP0.73
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-fluoro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-7-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
CID 178073525
4-[3-amino-2-(dimethylamino)propyl]-7-methyl-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
CID 175795101
2-[(2-bromo-3-fluoropyrrol-1-yl)methoxy]ethyl-trimethylsilane
CID 175192974
1-[5-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethanone
CID 22477945
5-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 131747900
2-[[7-fluoro-4-[(2R)-oxiran-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 165175428
(1R)-1-[7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]ethane-1,2-diol
CID 165175424
2,7-dichloro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
CID 156800676
2-methyl-3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid
CID 166022930
4-[[1-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
CID 177306896
6-iodo-5-methoxy-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
CID 176901327
4-bromo-5-fluoro-2-methyl-1-(2-trimethylsilylethoxymethyl)indole-7-carboxamide
CID 170781316

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-7-yl]boronic acid?
The IUPAC name of [4-fluoro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-7-yl]boronic acid (CID 178073245) is [4-fluoro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-7-yl]boronic acid.
What is the SMILES notation for [4-fluoro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-7-yl]boronic acid?
The canonical SMILES for [4-fluoro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-7-yl]boronic acid is C[Si](C)(C)CCOCn1c(=O)oc2c(B(O)O)ccc(F)c21.
What is the InChIKey of [4-fluoro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-7-yl]boronic acid?
The InChIKey is NJDSOUKHMXWPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BFNO5Si/c1-22(2,3)7-6-20-8-16-11-10(15)5-4-9(14(18)19)12(11)21-13(16)17/h4-5,18-19H,6-8H2,1-3H3.
What are the key properties of [4-fluoro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-7-yl]boronic acid?
[4-fluoro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-7-yl]boronic acid has a molecular weight of 327.19 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-7-yl]boronic acid is sourced from PubChem (CID 178073245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).