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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
Identifiers
CAS Registry Number
4298-08-2
SMILES
O=C(O)[C@H]1NCC[C@@H]1O
InChI Key
BJBUEDPLEOHJGE-IMJSIDKUSA-N
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
Names and Synonyms
- Trans-3-Hydroxy-L-Proline Synonym
- L-Proline, 3-hydroxy-, (3S)- Synonym
- Proline, 3-hydroxy-, L-trans- Synonym
- L-Proline, 3-hydroxy-, trans- Synonym
- (3S)-3-Hydroxy-L-proline Synonym
- trans-3-Hydroxy-L-proline Synonym
- trans-3-Hydroxyproline Synonym
- (2S,3S)-(-)-3-Hydroxy-L-proline Synonym
- (2S,3S)-3-Hydroxyproline Synonym
- (3S)-3-Hydroxy-L-proline Synonym
- (2S,3S)-3-Hydroxypyrrolidine-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.13 g/mol | CAS Common Chemistry |
| 131.131 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 |
| -1.2062 | RDKit | |
| Molar Refractivity | 30.050299999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 131.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
100
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40
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
Related
Related molecules
Other compounds with formula C5H9NO3.
