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Molecule
1,1-Dimethylethyl (3R,4S)-3-Fluoro-4-Hydroxy-1-Piperidinecarboxylate
CAS: 1174020-42-8 · C10H18FNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1174020-42-8
- Molecular Formula
- C10H18FNO3
- Molecular Mass
- 219.26 g/mol
Identifiers
CAS Registry Number
1174020-42-8
SMILES
CC(C)(C)OC(=O)N1CC[C@H](O)[C@H](F)C1
InChI Key
XRNLYXKYODGLMI-SFYZADRCSA-N
InChI
InChI=1S/C10H18FNO3/c1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h7-8,13H,4-6H2,1-3H3/t7-,8+/m1/s1
Names and Synonyms
- 1,1-Dimethylethyl (3R,4S)-3-Fluoro-4-Hydroxy-1-Piperidinecarboxylate Systematic Name
- 1-Piperidinecarboxylic acid, 3-fluoro-4-hydroxy-, 1,1-dimethylethyl ester, (3R,4S)- Synonym
- 1,1-Dimethylethyl (3R,4S)-3-fluoro-4-hydroxy-1-piperidinecarboxylate Synonym
- tert-Butyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate Synonym
- (-)-tert-Butyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.26 g/mol | CAS Common Chemistry |
| 219.25599999999997 g/mol | RDKit | |
| 219.256 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC(O)C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H18FNO3/c1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h7-8,13H,4-6H2,1-3H3/t7-,8+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XRNLYXKYODGLMI-SFYZADRCSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (3R,4S)-3-fluoro-4-hydroxy-1-piperidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | 1.3262 | RDKit |
| Molar Refractivity | 53.32680000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 219.127071656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 219.26 g/mol. Edit any field — others recompute live.
