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Molecule
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
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Basic Information
- CAS Registry Number
- 452339-71-8
- Molecular Formula
- C17H23NO5
- Molecular Mass
- 321.37 g/mol
Identifiers
CAS Registry Number
452339-71-8
SMILES
CC(C)(C)OC(O)=NCC(=O)c1ccc2c(c1)COC(C)(C)O2
InChI Key
YIIVONGCNAQATO-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,1-Dimethylethyl N-[2-(2,2-Dimethyl-4H-1,3-Benzodioxin-6-Yl)-2-Oxoethyl]Carbamate Systematic Name
- Carbamic acid, N-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, [2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]carbamate Synonym
- tert-Butyl N-(2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl)carbamate Synonym
- tert-Butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethylcarbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.37 g/mol | CAS Common Chemistry |
| 321.37300000000005 g/mol | RDKit | |
| 321.373 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 |
| 77.35 Ų | RDKit | |
| LogP | 3.2435000000000027 | RDKit |
| 3.2435 | RDKit | |
| Molar Refractivity | 86.03730000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5294 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 321.157622836 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 321.37 g/mol. Edit any field — others recompute live.
