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(4R)-4-Fluoro-L-Proline
CAS: 2507-61-1 | C5H8FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2507-61-1
Molecular Formula:
C5H8FNO2
Molecular Weight:
133.122 g/mol
Names and Synonyms:
(4R)-4-Fluoro-L-Proline
(2S,4R)-4-Fluoropyrrolidine-2-carboxylic acid
L-trans-4-Fluoroproline
(2S,4R)-4-Fluoropyrrolidine-2-carboxylic acid
trans-4-Fluoroproline
trans-4-Fluoro-L-proline
(4R)-4-Fluoro-L-proline
L-Proline, 4-fluoro-, trans-
Proline, 4-fluoro-, L-trans-
L-Proline, 4-fluoro-, (4R)-
Identifiers:
SMILES:
O=C(O)[C@@H]1C[C@@H](F)CN1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 133.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1NCC(F)C1 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=ZIWHMENIDGOELV-DMTCNVIQSA-N None | Legacy Database |
| cas-name | (4R)-4-Fluoro-L-proline None | Legacy Database |
| LogP | -0.22900000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.122 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.053906716 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.33 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.939499999999992 | RDKit |
