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Molecule
1,1-Dimethylethyl 3,3-Difluoro-4-Hydroxy-1-Pyrrolidinecarboxylate
CAS: 1434141-81-7 · C9H15F2NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1434141-81-7
- Molecular Formula
- C9H15F2NO3
- Molecular Mass
- 223.22 g/mol
Identifiers
CAS Registry Number
1434141-81-7
SMILES
CC(C)(C)OC(=O)N1CC(O)C(F)(F)C1
InChI Key
MKRJRMARSARGCB-UHFFFAOYSA-N
InChI
InChI=1S/C9H15F2NO3/c1-8(2,3)15-7(14)12-4-6(13)9(10,11)5-12/h6,13H,4-5H2,1-3H3
Names and Synonyms
- 1,1-Dimethylethyl 3,3-Difluoro-4-Hydroxy-1-Pyrrolidinecarboxylate Systematic Name
- 1-Pyrrolidinecarboxylic acid, 3,3-difluoro-4-hydroxy-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 3,3-difluoro-4-hydroxy-1-pyrrolidinecarboxylate Synonym
- tert-Butyl 3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate Synonym
- 1-Boc-3,3-difluoro-4-hydroxypyrrolidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.22 g/mol | CAS Common Chemistry |
| 223.21899999999997 g/mol | RDKit | |
| 223.219 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(O)C(F)(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H15F2NO3/c1-8(2,3)15-7(14)12-4-6(13)9(10,11)5-12/h6,13H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MKRJRMARSARGCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 3,3-difluoro-4-hydroxy-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | 1.2333 | RDKit |
| Molar Refractivity | 48.76080000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 223.10199978 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 223.22 g/mol. Edit any field — others recompute live.
