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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
Names and Synonyms:
4-Hydroxy-L-Proline Methyl Ester Hydrochloride
L-Proline, 4-hydroxy-, methyl ester, hydrochloride (1:1), (4R)-
L-Proline, 4-hydroxy-, methyl ester, hydrochloride, trans-
Proline, 4-hydroxy-, methyl ester, hydrochloride
L-Proline, 4-hydroxy-, methyl ester, hydrochloride, (4R)-
Hydroxyproline methyl ester hydrochloride
L-Hydroxyproline methyl ester hydrochloride
4-Hydroxy-L-proline methyl ester hydrochloride
trans-4-Hydroxyproline methyl ester hydrochloride
Methyl L-hydroxyprolinate hydrochloride
4-trans-Hydroxy-L-proline methyl ester hydrochloride
trans-4-Hydroxy-L-proline methyl ester hydrochloride
(4R)-4-Hydroxy-L-proline methyl ester hydrochloride
4-Hydroxyproline methyl ester hydrochloride
Methyl (2S,4R)-4-hydroxy-2-pyrrolidinecarboxylate hydrochloride
Methyl trans-4-hydroxy-L-prolinate hydrochloride
(2S,4R)-Methyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride
(2S,4R)-4-Hydroxypyrrolidine-2-carboxylic acid methyl ester hydrochloride
Methyl(2S,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
4-Hydroxyproline ester hydrochloride
Identifiers:
SMILES:
COC(=O)[C@@H]1C[C@@H](O)CN1.Cl
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
Key Properties
Melting Point
169 °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 | 181.62 g/mol | CAS Common Chemistry |
| 181.619 g/mol | RDKit | |
| 181.050570924 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 41.67850000000001 | RDKit |
