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Molecule
Rel-1,1-Dimethylethyl (3R,4R)-3-Fluoro-4-Hydroxy-1-Pyrrolidinecarboxylate
CAS: 869481-93-6 · C9H16FNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 869481-93-6
- Molecular Formula
- C9H16FNO3
- Molecular Mass
- 205.23 g/mol
Identifiers
CAS Registry Number
869481-93-6
SMILES
CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](F)C1
InChI Key
KTBDFQPHEPDHQW-WZTWBHKBNA-N
InChI
InChI=1/C9H16FNO3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6-7,12H,4-5H2,1-3H3/t6-,7-/s2
Names and Synonyms
- Rel-1,1-Dimethylethyl (3R,4R)-3-Fluoro-4-Hydroxy-1-Pyrrolidinecarboxylate Systematic Name
- 1-Pyrrolidinecarboxylic acid, 3-fluoro-4-hydroxy-, 1,1-dimethylethyl ester, (3R,4R)-rel- Synonym
- rel-1,1-Dimethylethyl (3R,4R)-3-fluoro-4-hydroxy-1-pyrrolidinecarboxylate Synonym
- trans-3-Fluoro-4-hydroxypyrrolidine-1-carboxylic acid tert-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.23 g/mol | CAS Common Chemistry |
| 205.22899999999998 g/mol | RDKit | |
| 205.229 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(F)C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1/C9H16FNO3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6-7,12H,4-5H2,1-3H3/t6-,7-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=KTBDFQPHEPDHQW-WZTWBHKBNA-N | CAS Common Chemistry |
| Name | rel-1,1-Dimethylethyl (3R,4R)-3-fluoro-4-hydroxy-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 0.9361000000000002 | RDKit |
| 0.9361 | RDKit | |
| Molar Refractivity | 48.70980000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 205.111421592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 205.23 g/mol. Edit any field — others recompute live.
