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L-Pyroglutamic Acid Ethyl Ester
CAS: 7149-65-7 | C7H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7149-65-7
Molecular Formula:
C7H11NO3
Molecular Mass:
157.17 g/mol
Names and Synonyms:
L-Pyroglutamic Acid Ethyl Ester
L-Proline, 5-oxo-, ethyl ester
Proline, 5-oxo-, ethyl ester, L-
Ethyl pyroglutamate
Ethyl L-pyroglutamate
L-2-Ethoxycarbonyl-5-pyrrolidone
Ethyl L-2-oxo-5-pyrrolidinecarboxylate
Ethyl L-2-pyrrolidone-5-carboxylate
L-Pyroglutamic acid ethyl ester
Ethyl (S)-pyroglutamate
Pyroglutamic acid ethyl ester
NSC 166529
NSC 72279
Ethyl (2S)-5-oxopyrrolidine-2-carboxylate
(S)-(+)-Ethyl 2-pyrrolidone-5-carboxylate
Ethyl 5-oxo-L-prolinate
(2S)-5-Oxopyrrolidine-2-carboxylic acid ethyl ester
Ethyl L-pyroglutamate
(S)-Ethyl 5-oxopyrrolidine-2-carboxylate
Identifiers:
SMILES:
CCOC(=O)[C@@H]1CCC(O)=N1
InChI:
InChI=1S/C7H11NO3/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
Key Properties
Boiling Point
140-145 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
55 °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 | 157.17 g/mol | CAS Common Chemistry |
| 157.169 g/mol | RDKit | |
| 157.073893212 g/mol | RDKit | |
| Boiling Point | 140-145 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(C(=O)OCC)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO3/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QYJOOVQLTTVTJY-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 55 °C | CAS Common Chemistry |
| Name | L-Pyroglutamic acid ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 0.6683999999999999 | RDKit |
| Molar Refractivity | 39.7188 | RDKit |
