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Molecule
Phenylmethyl 3,6-Dihydro-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1(2H)-Pyridinecarboxylate
CAS: 286961-15-7 · C19H26BNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 286961-15-7
- Molecular Formula
- C19H26BNO4
- Molecular Mass
- 343.23 g/mol
Identifiers
CAS Registry Number
286961-15-7
SMILES
CC1(C)OB(C2=CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C
InChI Key
QDSFHRPYZPQWEJ-UHFFFAOYSA-N
InChI
InChI=1S/C19H26BNO4/c1-18(2)19(3,4)25-20(24-18)16-10-12-21(13-11-16)17(22)23-14-15-8-6-5-7-9-15/h5-10H,11-14H2,1-4H3
Names and Synonyms
- Phenylmethyl 3,6-Dihydro-4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1(2H)-Pyridinecarboxylate Systematic Name
- 1(2H)-Pyridinecarboxylic acid, 3,6-dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, phenylmethyl ester Synonym
- Phenylmethyl 3,6-dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1(2H)-pyridinecarboxylate Synonym
- Benzyl 3,6-dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridine-1-carboxylate Synonym
- 4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid benzyl ester Synonym
- Benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 343.23 g/mol | CAS Common Chemistry |
| 343.2320000000002 g/mol | RDKit | |
| 343.232 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CC=C(B3OC(C)(C)C(O3)(C)C)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H26BNO4/c1-18(2)19(3,4)25-20(24-18)16-10-12-21(13-11-16)17(22)23-14-15-8-6-5-7-9-15/h5-10H,11-14H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QDSFHRPYZPQWEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenylmethyl 3,6-dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1(2H)-pyridinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.0 Ų | RDKit |
| 47.77 Ų | chempirical lib | |
| LogP | 3.586700000000002 | RDKit |
| 3.5867 | RDKit | |
| 3.8 | chempirical lib | |
| Molar Refractivity | 96.98200000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5263 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 343.19548871199993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 343.23 g/mol. Edit any field — others recompute live.
