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1,1-Dimethylethyl 3,3-Difluoro-1-Azetidinecarboxylate
CAS: 1255666-59-1 | C8H13F2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1255666-59-1
Molecular Formula:
C8H13F2NO2
Molecular Mass:
193.19 g/mol
Names and Synonyms:
1,1-Dimethylethyl 3,3-Difluoro-1-Azetidinecarboxylate
1-Azetidinecarboxylic acid, 3,3-difluoro-, 1,1-dimethylethyl ester
1,1-Dimethylethyl 3,3-difluoro-1-azetidinecarboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CC(F)(F)C1
InChI:
InChI=1S/C8H13F2NO2/c1-7(2,3)13-6(12)11-4-8(9,10)5-11/h4-5H2,1-3H3
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 |
|---|
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 | 193.19 g/mol | CAS Common Chemistry |
| 193.19299999999996 g/mol | RDKit | |
| 193.091435096 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(F)(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H13F2NO2/c1-7(2,3)13-6(12)11-4-8(9,10)5-11/h4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GJXFELMSTZXKLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 3,3-difluoro-1-azetidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| LogP | 1.8724 | RDKit |
| Molar Refractivity | 42.75400000000002 | RDKit |
