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Tert-Butyl 5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-3,4-Dihydropyridine-1(2H)-Carboxylate
CAS: 1121057-77-9 | C16H28BNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1121057-77-9
Molecular Formula:
C16H28BNO4
Molecular Mass:
309.22 g/mol
Names and Synonyms:
Tert-Butyl 5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-3,4-Dihydropyridine-1(2H)-Carboxylate
1(2H)-Pyridinecarboxylic acid, 3,4-dihydro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1,1-dimethylethyl ester
tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyridine-1(2H)-carboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1C=C(B2OC(C)(C)C(C)(C)O2)CCC1
InChI:
InChI=1S/C16H28BNO4/c1-14(2,3)20-13(19)18-10-8-9-12(11-18)17-21-15(4,5)16(6,7)22-17/h11H,8-10H2,1-7H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
|---|
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 | 309.22 g/mol | CAS Common Chemistry |
| 309.2150000000001 g/mol | RDKit | |
| 309.211138776 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1C=C(B2OC(C)(C)C(O2)(C)C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H28BNO4/c1-14(2,3)20-13(19)18-10-8-9-12(11-18)17-21-15(4,5)16(6,7)22-17/h11H,8-10H2,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VXOCSENAGKVASP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyridine-1(2H)-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 48.0 Ų | RDKit |
| LogP | 3.532600000000002 | RDKit |
| Molar Refractivity | 86.33900000000006 | RDKit |
