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1,1-Dimethylethyl (3R,4S)-3-Fluoro-4-Hydroxy-1-Piperidinecarboxylate
CAS: 1174020-42-8 | C10H18FNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1174020-42-8
Molecular Formula:
C10H18FNO3
Molecular Mass:
219.26 g/mol
Names and Synonyms:
1,1-Dimethylethyl (3R,4S)-3-Fluoro-4-Hydroxy-1-Piperidinecarboxylate
1-Piperidinecarboxylic acid, 3-fluoro-4-hydroxy-, 1,1-dimethylethyl ester, (3R,4S)-
1,1-Dimethylethyl (3R,4S)-3-fluoro-4-hydroxy-1-piperidinecarboxylate
tert-Butyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
(-)-tert-Butyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CC[C@H](O)[C@H](F)C1
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
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 | 219.26 g/mol | CAS Common Chemistry |
| 219.25599999999997 g/mol | RDKit | |
| 219.127071656 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 |
| LogP | 1.3262 | RDKit |
| Molar Refractivity | 53.32680000000004 | RDKit |
