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Molecule
(4R)-4-Fluoro-L-Proline
CAS: 2507-61-1 · C5H8FNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2507-61-1
- Molecular Formula
- C5H8FNO2
- Molecular Mass
- 133.12 g/mol
Identifiers
CAS Registry Number
2507-61-1
SMILES
O=C(O)[C@@H]1C[C@@H](F)CN1
InChI Key
ZIWHMENIDGOELV-DMTCNVIQSA-N
InChI
InChI=1S/C5H8FNO2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
Names and Synonyms
- (4R)-4-Fluoro-L-Proline Common Name
- L-Proline, 4-fluoro-, (4R)- Synonym
- Proline, 4-fluoro-, L-trans- Synonym
- L-Proline, 4-fluoro-, trans- Synonym
- (4R)-4-Fluoro-L-proline Synonym
- trans-4-Fluoro-L-proline Synonym
- trans-4-Fluoroproline Synonym
- (2S,4R)-4-Fluoropyrrolidine-2-carboxylic acid Synonym
- L-trans-4-Fluoroproline Synonym
- (2S,4R)-4-Fluoropyrrolidine-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.12 g/mol | CAS Common Chemistry |
| 133.122 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1NCC(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8FNO2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZIWHMENIDGOELV-DMTCNVIQSA-N | CAS Common Chemistry |
| Name | (4R)-4-Fluoro-L-proline | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | -0.22900000000000004 | RDKit |
| -0.229 | RDKit | |
| Molar Refractivity | 28.939499999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 133.053906716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
External Resources
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MW = 133.12 g/mol. Edit any field — others recompute live.
