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Molecule
1-(1,1-Dimethylethyl) 2-Methyl (2S)-4,4-Difluoro-1,2-Pyrrolidinedicarboxylate
CAS: 203866-17-5 · C11H17F2NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 203866-17-5
- Molecular Formula
- C11H17F2NO4
- Molecular Mass
- 265.26 g/mol
Identifiers
CAS Registry Number
203866-17-5
SMILES
COC(=O)[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChI Key
RQDZKOOUQIDZOG-ZETCQYMHSA-N
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
Names and Synonyms
- 1-(1,1-Dimethylethyl) 2-Methyl (2S)-4,4-Difluoro-1,2-Pyrrolidinedicarboxylate Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4,4-difluoro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4,4-difluoro-, 1-(1,1-dimethylethyl) 2-methyl ester, (S)- Synonym
- 1-(1,1-Dimethylethyl) 2-methyl (2S)-4,4-difluoro-1,2-pyrrolidinedicarboxylate Synonym
- tert-Butyl (2S)-2-(methoxycarbonyl)-4,4-difluoropyrrolidine-1-carboxylate Synonym
- 1-tert-Butyl 2-methyl (S)-4,4-difluoropyrrolidine-1,2-dicarboxylate Synonym
- 1-tert-Butyl 2-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate Synonym
- 1-O-tert-Butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate Synonym
- (S)-1-tert-Butyl 2-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate Synonym
- 1,2-Pyrrolidinedicarboxylic acid 4,4-difluoro-, 1-(1,1-dimethylethyl) 2-methyl ester (2S)- Synonym
- 1-tert-Butyl 2-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.26 g/mol | CAS Common Chemistry |
| 265.256 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 |
| 55.61 Ų | chempirical lib | |
| LogP | 1.8041 | RDKit |
| Molar Refractivity | 58.308000000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 265.112564464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 265.26 g/mol. Edit any field — others recompute live.
