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Molecule
1-(1,1-Dimethylethyl) 2-Methyl (2S,4S)-4-Fluoro-1,2-Pyrrolidinedicarboxylate
CAS: 203866-16-4 · C11H18FNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 203866-16-4
- Molecular Formula
- C11H18FNO4
- Molecular Mass
- 247.27 g/mol
Identifiers
CAS Registry Number
203866-16-4
SMILES
COC(=O)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChI Key
METPQQHVRNLTRX-YUMQZZPRSA-N
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-/m0/s1
Names and Synonyms
- 1-(1,1-Dimethylethyl) 2-Methyl (2S,4S)-4-Fluoro-1,2-Pyrrolidinedicarboxylate Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4-fluoro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4S)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4-fluoro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S-cis)- Synonym
- 1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate Synonym
- 1-tert-Butyl 2-methyl (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate Synonym
- tert-Butyl (2S,4S)-2-(methoxycarbonyl)-4-fluoropyrrolidine-1-carboxylate Synonym
- N-(tert-Butoxycarbonyl)-(2S,4S)-4-fluoroproline methyl ester Synonym
- Methyl (2S,4S)-N-tert-butoxycarbonyl-4-fluoropyrrolidine-2-carboxylate Synonym
- (2S,4S)-4-Fluoro-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid methyl ester Synonym
- (2S,4S)-1-tert-Butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.27 g/mol | CAS Common Chemistry |
| 247.26599999999996 g/mol | RDKit | |
| 247.266 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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=METPQQHVRNLTRX-YUMQZZPRSA-N | CAS Common Chemistry |
| Melting Point | 210 °C | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-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 |
| 55.61 Ų | chempirical lib | |
| LogP | 1.5069 | RDKit |
| Molar Refractivity | 58.25700000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 247.121986276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| 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.
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MW = 247.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H18FNO4.
