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1-(1,1-Dimethylethyl) (2S)-4,4-Difluoro-1,2-Pyrrolidinedicarboxylate
CAS: 203866-15-3 | C10H15F2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
203866-15-3
Molecular Formula:
C10H15F2NO4
Molecular Mass:
251.23 g/mol
Names and Synonyms:
1-(1,1-Dimethylethyl) (2S)-4,4-Difluoro-1,2-Pyrrolidinedicarboxylate
1,2-Pyrrolidinedicarboxylic acid, 4,4-difluoro-, 1-(1,1-dimethylethyl) ester, (2S)-
1,2-Pyrrolidinedicarboxylic acid, 4,4-difluoro-, 1-(1,1-dimethylethyl) ester, (S)-
1-(1,1-Dimethylethyl) (2S)-4,4-difluoro-1,2-pyrrolidinedicarboxylate
(2S)-1-tert-Butoxycarbonyl-4,4-difluoropyrrolidine-2-carboxylic acid
(2S)-1-(tert-Butoxycarbonyl)-4,4-difluoro-2-pyrrolidinecarboxylic acid
(S)-1-(tert-Butoxycarbonyl)-4,4-difluoropyrrolidine-2-carboxylic acid
(2S)-1-(tert-Butoxycarbonyl)-4,4-difluoropyrrolidine-2-carboxylic acid
N-Boc-4,4-difluoro-L-proline
(2S)-4,4-Difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)O
InChI:
InChI=1S/C10H15F2NO4/c1-9(2,3)17-8(16)13-5-10(11,12)4-6(13)7(14)15/h6H,4-5H2,1-3H3,(H,14,15)/t6-/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 | 251.23 g/mol | CAS Common Chemistry |
| 251.22899999999996 g/mol | RDKit | |
| 251.0969144 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(F)(F)CC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H15F2NO4/c1-9(2,3)17-8(16)13-5-10(11,12)4-6(13)7(14)15/h6H,4-5H2,1-3H3,(H,14,15)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WTMZYKCXBXPVPT-LURJTMIESA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) (2S)-4,4-difluoro-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 1.7157000000000002 | RDKit |
| Molar Refractivity | 53.927800000000026 | RDKit |
