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Molecule
1,1-Dimethylethyl N-[3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-2-Pyridinyl]Carbamate
CAS: 1072944-99-0 · C16H25BN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1072944-99-0
- Molecular Formula
- C16H25BN2O4
- Molecular Mass
- 320.20 g/mol
Identifiers
CAS Registry Number
1072944-99-0
SMILES
CC(C)(C)OC(O)=Nc1ncccc1B1OC(C)(C)C(C)(C)O1
InChI Key
FYKIZSWVZIHFLF-UHFFFAOYSA-N
InChI
InChI=1S/C16H25BN2O4/c1-14(2,3)21-13(20)19-12-11(9-8-10-18-12)17-22-15(4,5)16(6,7)23-17/h8-10H,1-7H3,(H,18,19,20)
Names and Synonyms
- 1,1-Dimethylethyl N-[3-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-2-Pyridinyl]Carbamate Systematic Name
- Carbamic acid, N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate Synonym
- tert-Butyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate Synonym
- tert-Butyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.20 g/mol | CAS Common Chemistry |
| 320.1980000000001 g/mol | RDKit | |
| 320.198 g/mol | RDKit | |
| 320.196 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1=NC=CC=C1B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H25BN2O4/c1-14(2,3)21-13(20)19-12-11(9-8-10-18-12)17-22-15(4,5)16(6,7)23-17/h8-10H,1-7H3,(H,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=FYKIZSWVZIHFLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.17 Ų | RDKit |
| 72.64 Ų | chempirical lib | |
| LogP | 2.7414000000000014 | RDKit |
| 2.7414 | RDKit | |
| 2.93 | chempirical lib | |
| Molar Refractivity | 90.51480000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 320.19073768 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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20
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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 = 320.20 g/mol. Edit any field — others recompute live.
