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Molecule
Tert-Butyl 4-[4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazol-1-Yl]Piperidine-1-Carboxylate
CAS: 877399-74-1 · C19H32BN3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 877399-74-1
- Molecular Formula
- C19H32BN3O4
- Molecular Mass
- 377.29 g/mol
Identifiers
CAS Registry Number
877399-74-1
SMILES
CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChI Key
QSQWENQPOSRWLP-UHFFFAOYSA-N
InChI
InChI=1S/C19H32BN3O4/c1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20/h12-13,15H,8-11H2,1-7H3
Names and Synonyms
- Tert-Butyl 4-[4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-1H-Pyrazol-1-Yl]Piperidine-1-Carboxylate Systematic Name
- 1-Piperidinecarboxylic acid, 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-, 1,1-dimethylethyl ester Synonym
- tert-Butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]piperidine-1-carboxylate Synonym
- 4-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl)piperidine-1-carboxylic acid tert-butyl ester Synonym
- 4-[4-(4,4,5,5-Tetramethyl[1,3,2]dioxaborolan-2-yl)-1H-pyrazol-1-yl]piperidine-1-carboxylic acid tert-butyl ester Synonym
- 1-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole Synonym
- tert-Butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate Synonym
- 4-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyrazol-1-yl]-piperidin-1-carboxylic acid tert-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 377.29 g/mol | CAS Common Chemistry |
| 377.2940000000002 g/mol | RDKit | |
| 377.294 g/mol | RDKit | |
| 378.3 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC(N2N=CC(=C2)B3OC(C)(C)C(O3)(C)C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H32BN3O4/c1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20/h12-13,15H,8-11H2,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QSQWENQPOSRWLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | tert-Butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]piperidine-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.82000000000001 Ų | RDKit |
| 65.82 Ų | RDKit | |
| 71.8 Ų | chempirical lib | |
| LogP | 2.7543000000000015 | RDKit |
| 2.7543 | RDKit | |
| Molar Refractivity | 104.02100000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7895 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 377.248586904 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
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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 = 377.29 g/mol. Edit any field — others recompute live.
