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1,1-Dimethylethyl (3S,4S)-3-Amino-4-Fluoro-1-Pyrrolidinecarboxylate
CAS: 1009075-43-7 | C9H17FN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1009075-43-7
Molecular Formula:
C9H17FN2O2
Molecular Mass:
204.24 g/mol
Names and Synonyms:
1,1-Dimethylethyl (3S,4S)-3-Amino-4-Fluoro-1-Pyrrolidinecarboxylate
1-Pyrrolidinecarboxylic acid, 3-amino-4-fluoro-, 1,1-dimethylethyl ester, (3S,4S)-
1,1-Dimethylethyl (3S,4S)-3-amino-4-fluoro-1-pyrrolidinecarboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1C[C@H](N)[C@@H](F)C1
InChI:
InChI=1S/C9H17FN2O2/c1-9(2,3)14-8(13)12-4-6(10)7(11)5-12/h6-7H,4-5,11H2,1-3H3/t6-,7-/m0/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 | 204.24 g/mol | CAS Common Chemistry |
| 204.24499999999998 g/mol | RDKit | |
| 204.127406004 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(F)C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H17FN2O2/c1-9(2,3)14-8(13)12-4-6(10)7(11)5-12/h6-7H,4-5,11H2,1-3H3/t6-,7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DXQXHFOCKKIWJL-BQBZGAKWSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (3S,4S)-3-amino-4-fluoro-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 | 55.56 Ų | RDKit |
| LogP | 0.9025000000000002 | RDKit |
| Molar Refractivity | 50.678400000000025 | RDKit |
