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1,1-Dimethylethyl 3-Fluoro-4-Oxo-1-Piperidinecarboxylate
CAS: 211108-50-8 | C10H16FNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
211108-50-8
Molecular Formula:
C10H16FNO3
Molecular Mass:
217.24 g/mol
Names and Synonyms:
1,1-Dimethylethyl 3-Fluoro-4-Oxo-1-Piperidinecarboxylate
1-Piperidinecarboxylic acid, 3-fluoro-4-oxo-, 1,1-dimethylethyl ester
1,1-Dimethylethyl 3-fluoro-4-oxo-1-piperidinecarboxylate
tert-Butyl 3-fluoro-4-oxo-1-piperidinecarboxylate
3-Fluoro-4-oxopiperidine-1-carboxylic acid tert-butyl ester
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCC(=O)C(F)C1
InChI:
InChI=1S/C10H16FNO3/c1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h7H,4-6H2,1-3H3
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 | 217.24 g/mol | CAS Common Chemistry |
| 217.23999999999995 g/mol | RDKit | |
| 217.111421592 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC(=O)C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H16FNO3/c1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h7H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JZNWQLLPLOQGOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 3-fluoro-4-oxo-1-piperidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | 1.5344 | RDKit |
| Molar Refractivity | 52.327000000000034 | RDKit |
