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Molecule
Tert-Butyl [4-(4,4,5,5-Tetramethyl-[1,3,2]Dioxaborolan-2-Yl)Phenyl]Carbamate
CAS: 330793-01-6 · C17H26BNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 330793-01-6
- Molecular Formula
- C17H26BNO4
- Molecular Mass
- 319.21 g/mol
Identifiers
CAS Registry Number
330793-01-6
SMILES
CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChI Key
HSJNIOYPTSKQBD-UHFFFAOYSA-N
InChI
InChI=1S/C17H26BNO4/c1-15(2,3)21-14(20)19-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,19,20)
Names and Synonyms
- Tert-Butyl [4-(4,4,5,5-Tetramethyl-[1,3,2]Dioxaborolan-2-Yl)Phenyl]Carbamate Systematic Name
- Carbamic acid, N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-, 1,1-dimethylethyl ester Synonym
- tert-Butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate Synonym
- [4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]carbamic acid tert-butyl ester Synonym
- tert-Butyl [4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]carbamate Synonym
- 4-(Boc-amino)benzeneboronic acid pinacol ester Synonym
- [4-[(tert-Butoxycarbonyl)amino]phenyl]boronic acid pinacol ester Synonym
- tert-Butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxoborolan-2-yl)phenyl]carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.21 g/mol | CAS Common Chemistry |
| 319.21000000000004 g/mol | RDKit | |
| 319.208 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1=CC=C(C=C1)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H26BNO4/c1-15(2,3)21-14(20)19-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=HSJNIOYPTSKQBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyl [4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.790000000000006 Ų | RDKit |
| 56.79 Ų | RDKit | |
| LogP | 3.3328000000000015 | RDKit |
| 3.3328 | RDKit | |
| 3.62 | chempirical lib | |
| Molar Refractivity | 92.01470000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 319.195488712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 319.21 g/mol. Edit any field — others recompute live.
