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Molecule
1-(1,1-Dimethylethyl) (2S)-4,4-Difluoro-1,2-Pyrrolidinedicarboxylate
CAS: 203866-15-3 · C10H15F2NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 203866-15-3
- Molecular Formula
- C10H15F2NO4
- Molecular Mass
- 251.23 g/mol
Identifiers
CAS Registry Number
203866-15-3
SMILES
CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)O
InChI Key
WTMZYKCXBXPVPT-LURJTMIESA-N
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
Names and Synonyms
- 1-(1,1-Dimethylethyl) (2S)-4,4-Difluoro-1,2-Pyrrolidinedicarboxylate Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4,4-difluoro-, 1-(1,1-dimethylethyl) ester, (2S)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4,4-difluoro-, 1-(1,1-dimethylethyl) ester, (S)- Synonym
- 1-(1,1-Dimethylethyl) (2S)-4,4-difluoro-1,2-pyrrolidinedicarboxylate Synonym
- (2S)-1-tert-Butoxycarbonyl-4,4-difluoropyrrolidine-2-carboxylic acid Synonym
- (2S)-1-(tert-Butoxycarbonyl)-4,4-difluoro-2-pyrrolidinecarboxylic acid Synonym
- (S)-1-(tert-Butoxycarbonyl)-4,4-difluoropyrrolidine-2-carboxylic acid Synonym
- (2S)-1-(tert-Butoxycarbonyl)-4,4-difluoropyrrolidine-2-carboxylic acid Synonym
- N-Boc-4,4-difluoro-L-proline Synonym
- (2S)-4,4-Difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.23 g/mol | CAS Common Chemistry |
| 251.22899999999996 g/mol | RDKit | |
| 251.229 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 |
| 66.61 Ų | chempirical lib | |
| LogP | 1.7157000000000002 | RDKit |
| 1.7157 | RDKit | |
| Molar Refractivity | 53.927800000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 251.0969144 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 |
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200 ppm
180
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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 = 251.23 g/mol. Edit any field — others recompute live.
