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1-(1,1-Dimethylethyl) 2-Methyl (2S)-4,4-Difluoro-1,2-Pyrrolidinedicarboxylate
CAS: 203866-17-5 | C11H17F2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
203866-17-5
Molecular Formula:
C11H17F2NO4
Molecular Mass:
265.26 g/mol
Names and Synonyms:
1-(1,1-Dimethylethyl) 2-Methyl (2S)-4,4-Difluoro-1,2-Pyrrolidinedicarboxylate
1,2-Pyrrolidinedicarboxylic acid, 4,4-difluoro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S)-
1,2-Pyrrolidinedicarboxylic acid, 4,4-difluoro-, 1-(1,1-dimethylethyl) 2-methyl ester, (S)-
1-(1,1-Dimethylethyl) 2-methyl (2S)-4,4-difluoro-1,2-pyrrolidinedicarboxylate
tert-Butyl (2S)-2-(methoxycarbonyl)-4,4-difluoropyrrolidine-1-carboxylate
1-tert-Butyl 2-methyl (S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
1-tert-Butyl 2-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
1-O-tert-Butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
(S)-1-tert-Butyl 2-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
1,2-Pyrrolidinedicarboxylic acid 4,4-difluoro-, 1-(1,1-dimethylethyl) 2-methyl ester (2S)-
1-tert-Butyl 2-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
Identifiers:
SMILES:
COC(=O)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H17F2NO4/c1-10(2,3)18-9(16)14-6-11(12,13)5-7(14)8(15)17-4/h7H,5-6H2,1-4H3/t7-/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 | 265.26 g/mol | CAS Common Chemistry |
| 265.256 g/mol | RDKit | |
| 265.112564464 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(F)(F)CC1C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C11H17F2NO4/c1-10(2,3)18-9(16)14-6-11(12,13)5-7(14)8(15)17-4/h7H,5-6H2,1-4H3/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RQDZKOOUQIDZOG-ZETCQYMHSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 2-methyl (2S)-4,4-difluoro-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| LogP | 1.8041 | RDKit |
| Molar Refractivity | 58.308000000000035 | RDKit |
