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1-(1,1-Dimethylethyl) 2-Borono-5-Fluoro-1H-Indole-1-Carboxylate
CAS: 352359-23-0 | C13H15BFNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
352359-23-0
Molecular Formula:
C13H15BFNO4
Molecular Mass:
279.08 g/mol
Names and Synonyms:
1-(1,1-Dimethylethyl) 2-Borono-5-Fluoro-1H-Indole-1-Carboxylate
1H-Indole-1-carboxylic acid, 2-borono-5-fluoro-, 1-(1,1-dimethylethyl) ester
1-(1,1-Dimethylethyl) 2-borono-5-fluoro-1H-indole-1-carboxylate
[1-[[(1,1-Dimethylethyl)oxy]carbonyl]-5-fluoro-1H-indol-2-yl]boronic acid
[1-(tert-Butoxycarbonyl)-5-fluoro-1H-indol-2-yl]boronic acid
1-Boc-5-fluoroindole-2-boronic Acid
Identifiers:
SMILES:
CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(F)ccc21
InChI:
InChI=1S/C13H15BFNO4/c1-13(2,3)20-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.08 g/mol | CAS Common Chemistry |
| 279.076 g/mol | RDKit | |
| 279.10781658 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1C(=CC=2C=C(F)C=CC21)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C13H15BFNO4/c1-13(2,3)20-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TZHYEXHDCFQZGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 2-borono-5-fluoro-1H-indole-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.69 Ų | RDKit |
| LogP | 1.2433999999999998 | RDKit |
| Molar Refractivity | 73.35360000000001 | RDKit |
