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Molecule
1,1-Dimethylethyl N-(2-Boronophenyl)Carbamate
CAS: 115377-94-1 · C11H16BNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115377-94-1
- Molecular Formula
- C11H16BNO4
- Molecular Mass
- 237.06400000000002 g/mol
Identifiers
CAS Registry Number
115377-94-1
SMILES
CC(C)(C)OC(O)=Nc1ccccc1B(O)O
InChI Key
RMEIKYSECODAHJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-7-5-4-6-8(9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
Names and Synonyms
- 1,1-Dimethylethyl N-(2-Boronophenyl)Carbamate Systematic Name
- Carbamic acid, N-(2-boronophenyl)-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, (2-boronophenyl)-, C-(1,1-dimethylethyl) ester Synonym
- 1,1-Dimethylethyl N-(2-boronophenyl)carbamate Synonym
- N-(tert-Butoxycarbonyl)-2-amino-1-phenylboronic acid Synonym
- [2-[(tert-Butoxycarbonyl)amino]phenyl]boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=C(OC(C)(C)C)NC=1C=CC=CC1B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-7-5-4-6-8(9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=RMEIKYSECODAHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-(2-boronophenyl)carbamate | CAS Common Chemistry |
| Molecular Mass | 237.06400000000002 g/mol | RDKit |
| 237.117238392 g/mol | RDKit | |
| 237.064 g/mol | RDKit | |
| 237.062 g/mol | chempirical lib | |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.28 Ų | RDKit |
| LogP | 0.7269999999999999 | RDKit |
| 0.727 | RDKit | |
| Molar Refractivity | 66.82940000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 237.06 g/mol | CAS Common Chemistry |
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 = 237.06 g/mol. Edit any field — others recompute live.
