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1,1-Dimethylethyl N-(2-Boronophenyl)Carbamate
CAS: 115377-94-1 | C11H16BNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115377-94-1
Molecular Formula:
C11H16BNO4
Molecular Mass:
237.06 g/mol
Names and Synonyms:
1,1-Dimethylethyl N-(2-Boronophenyl)Carbamate
Carbamic acid, N-(2-boronophenyl)-, 1,1-dimethylethyl ester
Carbamic acid, (2-boronophenyl)-, C-(1,1-dimethylethyl) ester
1,1-Dimethylethyl N-(2-boronophenyl)carbamate
N-(tert-Butoxycarbonyl)-2-amino-1-phenylboronic acid
[2-[(tert-Butoxycarbonyl)amino]phenyl]boronic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=Nc1ccccc1B(O)O
InChI:
InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-7-5-4-6-8(9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
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
60
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 | 237.06 g/mol | CAS Common Chemistry |
| 237.06400000000002 g/mol | RDKit | |
| 237.117238392 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC=1C=CC=CC1B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-7-5-4-6-8(9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=RMEIKYSECODAHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-(2-boronophenyl)carbamate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.28 Ų | RDKit |
| LogP | 0.7269999999999999 | RDKit |
| Molar Refractivity | 66.82940000000002 | RDKit |
