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Trans-3-Hydroxy-L-Proline
CAS: 4298-08-2 | C5H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4298-08-2
Molecular Formula:
C5H9NO3
Molecular Mass:
131.13 g/mol
Names and Synonyms:
Trans-3-Hydroxy-L-Proline
L-Proline, 3-hydroxy-, (3S)-
Proline, 3-hydroxy-, L-trans-
L-Proline, 3-hydroxy-, trans-
(3S)-3-Hydroxy-L-proline
trans-3-Hydroxy-L-proline
trans-3-Hydroxyproline
(2S,3S)-(-)-3-Hydroxy-L-proline
(2S,3S)-3-Hydroxyproline
(3S)-3-Hydroxy-L-proline
(2S,3S)-3-Hydroxypyrrolidine-2-carboxylic acid
Identifiers:
SMILES:
O=C(O)[C@H]1NCC[C@@H]1O
InChI:
InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1
Key Properties
Melting Point
228-236 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.13 g/mol | CAS Common Chemistry |
| 131.131 g/mol | RDKit | |
| 131.058243148 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1NCCC1O | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BJBUEDPLEOHJGE-IMJSIDKUSA-N | CAS Common Chemistry |
| Melting Point | 228-236 °C | CAS Common Chemistry |
| Name | trans-3-Hydroxy-L-proline | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.56 Ų | RDKit |
| LogP | -1.2062000000000004 | RDKit |
| Molar Refractivity | 30.050299999999993 | RDKit |
