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1-(1,1-Dimethylethyl) (2S,4R)-4-Fluoro-1,2-Pyrrolidinedicarboxylate
CAS: 203866-14-2 | C10H16FNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
203866-14-2
Molecular Formula:
C10H16FNO4
Molecular Mass:
233.24 g/mol
Names and Synonyms:
1-(1,1-Dimethylethyl) (2S,4R)-4-Fluoro-1,2-Pyrrolidinedicarboxylate
1,2-Pyrrolidinedicarboxylic acid, 4-fluoro-, 1-(1,1-dimethylethyl) ester, (2S,4R)-
1,2-Pyrrolidinedicarboxylic acid, 4-fluoro-, 1-(1,1-dimethylethyl) ester, (2S-trans)-
1-(1,1-Dimethylethyl) (2S,4R)-4-fluoro-1,2-pyrrolidinedicarboxylate
(2S,4R)-1-tert-Butoxycarbonyl-4-fluoropyrrolidine-2-carboxylic acid
(2S,4R)-N-Boc-4-fluoropyrrolidine-2-carboxylic acid
1,1-Dimethylethyl (2S,4R)-4-fluoro-2-carboxypyrrolidine-1-carboxylate
(2S,4R)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid
N-Boc-trans-4-fluoro-L-proline
(2S,4R)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylicaci
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O
InChI:
InChI=1S/C10H16FNO4/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)/t6-,7+/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 | 233.24 g/mol | CAS Common Chemistry |
| 233.23899999999998 g/mol | RDKit | |
| 233.106336212 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(F)CC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H16FNO4/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)/t6-,7+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YGWZXQOYEBWUTH-RQJHMYQMSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) (2S,4R)-4-fluoro-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| LogP | 1.4185 | RDKit |
| Molar Refractivity | 53.876800000000024 | RDKit |
