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1-(1,1-Dimethylethyl) 2-Methyl (2S,4R)-4-Fluoro-1,2-Pyrrolidinedicarboxylate
CAS: 203866-18-6 | C11H18FNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
203866-18-6
Molecular Formula:
C11H18FNO4
Molecular Mass:
247.27 g/mol
Names and Synonyms:
1-(1,1-Dimethylethyl) 2-Methyl (2S,4R)-4-Fluoro-1,2-Pyrrolidinedicarboxylate
1,2-Pyrrolidinedicarboxylic acid, 4-fluoro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4R)-
1,2-Pyrrolidinedicarboxylic acid, 4-fluoro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S-trans)-
1-(1,1-Dimethylethyl) 2-methyl (2S,4R)-4-fluoro-1,2-pyrrolidinedicarboxylate
1-(tert-Butyl) 2-methyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
Identifiers:
SMILES:
COC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H18FNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h7-8H,5-6H2,1-4H3/t7-,8+/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
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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 |
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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 | 247.27 g/mol | CAS Common Chemistry |
| 247.26599999999996 g/mol | RDKit | |
| 247.121986276 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(F)CC1C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C11H18FNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h7-8H,5-6H2,1-4H3/t7-,8+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=METPQQHVRNLTRX-SFYZADRCSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 2-methyl (2S,4R)-4-fluoro-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 1.5069 | RDKit |
| Molar Refractivity | 58.25700000000003 | RDKit |
