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Molecule
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
Identifiers
CAS Registry Number
211108-50-8
SMILES
CC(C)(C)OC(=O)N1CCC(=O)C(F)C1
InChI Key
JZNWQLLPLOQGOI-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1-Dimethylethyl 3-Fluoro-4-Oxo-1-Piperidinecarboxylate Synonym
- 1-Piperidinecarboxylic acid, 3-fluoro-4-oxo-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 3-fluoro-4-oxo-1-piperidinecarboxylate Synonym
- tert-Butyl 3-fluoro-4-oxo-1-piperidinecarboxylate Synonym
- 3-Fluoro-4-oxopiperidine-1-carboxylic acid tert-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.24 g/mol | CAS Common Chemistry |
| 217.23999999999995 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 |
| 46.38 Ų | chempirical lib | |
| LogP | 1.5344 | RDKit |
| Molar Refractivity | 52.327000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 217.111421592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 217.24 g/mol. Edit any field — others recompute live.
