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Molecule
4-Hydroxy-L-Proline Methyl Ester Hydrochloride
CAS: 40216-83-9 · C6H12ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40216-83-9
- Molecular Formula
- C6H12ClNO3
- Molecular Mass
- 181.62 g/mol
Identifiers
CAS Registry Number
40216-83-9
SMILES
COC(=O)[C@@H]1C[C@@H](O)CN1.Cl
InChI Key
KLGSHNXEUZOKHH-JBUOLDKXSA-N
InChI
InChI=1S/C6H11NO3.ClH/c1-10-6(9)5-2-4(8)3-7-5;/h4-5,7-8H,2-3H2,1H3;1H/t4-,5+;/m1./s1
Names and Synonyms
- 4-Hydroxy-L-Proline Methyl Ester Hydrochloride Synonym
- L-Proline, 4-hydroxy-, methyl ester, hydrochloride (1:1), (4R)- Synonym
- L-Proline, 4-hydroxy-, methyl ester, hydrochloride, trans- Synonym
- Proline, 4-hydroxy-, methyl ester, hydrochloride Synonym
- L-Proline, 4-hydroxy-, methyl ester, hydrochloride, (4R)- Synonym
- Hydroxyproline methyl ester hydrochloride Synonym
- L-Hydroxyproline methyl ester hydrochloride Synonym
- 4-Hydroxy-L-proline methyl ester hydrochloride Synonym
- trans-4-Hydroxyproline methyl ester hydrochloride Synonym
- Methyl L-hydroxyprolinate hydrochloride Synonym
- 4-trans-Hydroxy-L-proline methyl ester hydrochloride Synonym
- trans-4-Hydroxy-L-proline methyl ester hydrochloride Synonym
- (4R)-4-Hydroxy-L-proline methyl ester hydrochloride Synonym
- 4-Hydroxyproline methyl ester hydrochloride Synonym
- Methyl (2S,4R)-4-hydroxy-2-pyrrolidinecarboxylate hydrochloride Synonym
- Methyl trans-4-hydroxy-L-prolinate hydrochloride Synonym
- (2S,4R)-Methyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride Synonym
- (2S,4R)-4-Hydroxypyrrolidine-2-carboxylic acid methyl ester hydrochloride Synonym
- Methyl(2S,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride Synonym
- 4-Hydroxyproline ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.62 g/mol | CAS Common Chemistry |
| 181.619 g/mol | RDKit | |
| 181.616 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C1NCC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO3.ClH/c1-10-6(9)5-2-4(8)3-7-5;/h4-5,7-8H,2-3H2,1H3;1H/t4-,5+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KLGSHNXEUZOKHH-JBUOLDKXSA-N | CAS Common Chemistry |
| Melting Point | 169 °C | CAS Common Chemistry |
| Name | 4-Hydroxy-L-proline methyl ester hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.56 Ų | RDKit |
| LogP | -0.6960000000000001 | RDKit |
| -0.696 | RDKit | |
| Molar Refractivity | 41.67850000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 181.050570924 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 181.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12ClNO3.
