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L-Proline, 4-Hydroxy-, Ethyl Ester, Hydrochloride (1:1), (4R)-
CAS: 33996-30-4 | C7H14ClNO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
33996-30-4
Molecular Formula:
C7H14ClNO3
Molecular Mass:
195.65 g/mol
Names and Synonyms:
L-Proline, 4-Hydroxy-, Ethyl Ester, Hydrochloride (1:1), (4R)-
L-Proline, 4-hydroxy-, ethyl ester, hydrochloride (1:1), (4R)-
Proline, 4-hydroxy-, ethyl ester, hydrochloride, L-
L-Proline, 4-hydroxy-, ethyl ester, hydrochloride, trans-
L-Proline, 4-hydroxy-, ethyl ester, hydrochloride, (4R)-
Hydroxyproline ethyl ester hydrochloride
L-Hydroxyproline ethyl ester hydrochloride
4-Hydroxy-L-proline ethyl ester hydrochloride
(2S,4R)-4-Hydroxypyrrolidine-2-carboxylic acid ethyl ester hydrochloride
trans-4-Hydroxy-L-proline ethyl ester hydrochloride
L-4-Hydroxyproline ethyl ester hydrochloride salt
Identifiers:
SMILES:
CCOC(=O)[C@@H]1C[C@@H](O)CN1.Cl
InChI:
InChI=1S/C7H13NO3.ClH/c1-2-11-7(10)6-3-5(9)4-8-6;/h5-6,8-9H,2-4H2,1H3;1H/t5-,6+;/m1./s1
Key Properties
Melting Point
150 °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 | 195.65 g/mol | CAS Common Chemistry |
| 195.64600000000002 g/mol | RDKit | |
| 195.066220988 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)C1NCC(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO3.ClH/c1-2-11-7(10)6-3-5(9)4-8-6;/h5-6,8-9H,2-4H2,1H3;1H/t5-,6+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HHXSZDXMSRXWJV-IBTYICNHSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | L-Proline, 4-hydroxy-, ethyl ester, hydrochloride (1:1), (4R)- | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.56 Ų | RDKit |
| LogP | -0.3059000000000001 | RDKit |
| Molar Refractivity | 46.295500000000025 | RDKit |
