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1-(1,1-Dimethylethyl) 2-Borono-5-Cyano-1H-Indole-1-Carboxylate
CAS: 475102-15-9 | C14H15BN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
475102-15-9
Molecular Formula:
C14H15BN2O4
Molecular Mass:
286.10 g/mol
Names and Synonyms:
1-(1,1-Dimethylethyl) 2-Borono-5-Cyano-1H-Indole-1-Carboxylate
1H-Indole-1-carboxylic acid, 2-borono-5-cyano-, 1-(1,1-dimethylethyl) ester
1-(1,1-Dimethylethyl) 2-borono-5-cyano-1H-indole-1-carboxylate
[N-(tert-Butoxycarbonyl)-5-cyanoindol-2-yl]boronic acid
[1-(tert-Butoxycarbonyl)-5-cyanoindol-2-yl]boronic acid
(1-Boc-5-cyanoindol-2-yl)boronic acid
[5-Cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
(1-(tert-Butoxycarbonyl)-5-cyano-1H-indol-2-yl)boronic acid
Identifiers:
SMILES:
CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(C#N)ccc21
InChI:
InChI=1S/C14H15BN2O4/c1-14(2,3)21-13(18)17-11-5-4-9(8-16)6-10(11)7-12(17)15(19)20/h4-7,19-20H,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 | 286.10 g/mol | CAS Common Chemistry |
| 286.096 g/mol | RDKit | |
| 286.11248736 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC2=C(C1)C=C(B(O)O)N2C(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H15BN2O4/c1-14(2,3)21-13(18)17-11-5-4-9(8-16)6-10(11)7-12(17)15(19)20/h4-7,19-20H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AJWYBPNMPKTRDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 2-borono-5-cyano-1H-indole-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 95.47999999999999 Ų | RDKit |
| LogP | 0.9759799999999998 | RDKit |
| Molar Refractivity | 78.11060000000002 | RDKit |
