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Molecule
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
Identifiers
CAS Registry Number
1121057-77-9
SMILES
CC(C)(C)OC(=O)N1C=C(B2OC(C)(C)C(C)(C)O2)CCC1
InChI Key
VXOCSENAGKVASP-UHFFFAOYSA-N
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
Names and Synonyms
- Tert-Butyl 5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-3,4-Dihydropyridine-1(2H)-Carboxylate Synonym
- 1(2H)-Pyridinecarboxylic acid, 3,4-dihydro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1,1-dimethylethyl ester Synonym
- tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyridine-1(2H)-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.22 g/mol | CAS Common Chemistry |
| 309.2150000000001 g/mol | RDKit | |
| 309.215 g/mol | RDKit | |
| 309.213 g/mol | chempirical lib | |
| 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 |
| 47.77 Ų | chempirical lib | |
| LogP | 3.532600000000002 | RDKit |
| 3.5326 | RDKit | |
| Molar Refractivity | 86.33900000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8125 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 309.211138776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 309.22 g/mol. Edit any field — others recompute live.
