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Tert-Butyl [4-(4,4,5,5-Tetramethyl-[1,3,2]Dioxaborolan-2-Yl)Phenyl]Carbamate
CAS: 330793-01-6 | C17H26BNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
330793-01-6
Molecular Formula:
C17H26BNO4
Molecular Mass:
319.21 g/mol
Names and Synonyms:
Tert-Butyl [4-(4,4,5,5-Tetramethyl-[1,3,2]Dioxaborolan-2-Yl)Phenyl]Carbamate
Carbamic acid, N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-, 1,1-dimethylethyl ester
Carbamic acid, [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-, 1,1-dimethylethyl ester
tert-Butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]carbamic acid tert-butyl ester
tert-Butyl [4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]carbamate
4-(Boc-amino)benzeneboronic acid pinacol ester
[4-[(tert-Butoxycarbonyl)amino]phenyl]boronic acid pinacol ester
tert-Butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxoborolan-2-yl)phenyl]carbamate
Identifiers:
SMILES:
CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChI:
InChI=1S/C17H26BNO4/c1-15(2,3)21-14(20)19-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,19,20)
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 |
|---|
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 | 319.21 g/mol | CAS Common Chemistry |
| 319.21000000000004 g/mol | RDKit | |
| 319.195488712 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1=CC=C(C=C1)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H26BNO4/c1-15(2,3)21-14(20)19-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=HSJNIOYPTSKQBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyl [4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.790000000000006 Ų | RDKit |
| LogP | 3.3328000000000015 | RDKit |
| Molar Refractivity | 92.01470000000006 | RDKit |
