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1,1-Dimethylethyl N-[2-(2,2-Dimethyl-4H-1,3-Benzodioxin-6-Yl)-2-Oxoethyl]Carbamate
CAS: 452339-71-8 | C17H23NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
452339-71-8
Molecular Formula:
C17H23NO5
Molecular Mass:
321.37 g/mol
Names and Synonyms:
1,1-Dimethylethyl N-[2-(2,2-Dimethyl-4H-1,3-Benzodioxin-6-Yl)-2-Oxoethyl]Carbamate
Carbamic acid, N-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]-, 1,1-dimethylethyl ester
Carbamic acid, [2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]-, 1,1-dimethylethyl ester
1,1-Dimethylethyl N-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]carbamate
tert-Butyl N-(2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl)carbamate
tert-Butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethylcarbamate
Identifiers:
SMILES:
CC(C)(C)OC(O)=NCC(=O)c1ccc2c(c1)COC(C)(C)O2
InChI:
InChI=1S/C17H23NO5/c1-16(2,3)23-15(20)18-9-13(19)11-6-7-14-12(8-11)10-21-17(4,5)22-14/h6-8H,9-10H2,1-5H3,(H,18,20)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.37 g/mol | CAS Common Chemistry |
| 321.37300000000005 g/mol | RDKit | |
| 321.157622836 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NCC(=O)C1=CC=C2OC(OCC2=C1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H23NO5/c1-16(2,3)23-15(20)18-9-13(19)11-6-7-14-12(8-11)10-21-17(4,5)22-14/h6-8H,9-10H2,1-5H3,(H,18,20) | CAS Common Chemistry |
| InChI Key | InChIKey=YIIVONGCNAQATO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.35000000000001 Ų | RDKit |
| LogP | 3.2435000000000027 | RDKit |
| Molar Refractivity | 86.03730000000006 | RDKit |
