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Molecule
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
Identifiers
CAS Registry Number
7149-65-7
SMILES
CCOC(=O)[C@@H]1CCC(O)=N1
InChI Key
QYJOOVQLTTVTJY-YFKPBYRVSA-N
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
Names and Synonyms
- L-Pyroglutamic Acid Ethyl Ester Synonym
- L-Proline, 5-oxo-, ethyl ester Synonym
- Proline, 5-oxo-, ethyl ester, L- Synonym
- Ethyl pyroglutamate Synonym
- Ethyl L-pyroglutamate Synonym
- L-2-Ethoxycarbonyl-5-pyrrolidone Synonym
- Ethyl L-2-oxo-5-pyrrolidinecarboxylate Synonym
- Ethyl L-2-pyrrolidone-5-carboxylate Synonym
- L-Pyroglutamic acid ethyl ester Synonym
- Ethyl (S)-pyroglutamate Synonym
- Pyroglutamic acid ethyl ester Synonym
- NSC 166529 Synonym
- NSC 72279 Synonym
- Ethyl (2S)-5-oxopyrrolidine-2-carboxylate Synonym
- (S)-(+)-Ethyl 2-pyrrolidone-5-carboxylate Synonym
- Ethyl 5-oxo-L-prolinate Synonym
- (2S)-5-Oxopyrrolidine-2-carboxylic acid ethyl ester Synonym
- Ethyl L-pyroglutamate Synonym
- (S)-Ethyl 5-oxopyrrolidine-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.17 g/mol | CAS Common Chemistry |
| 157.169 g/mol | RDKit | |
| 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 |
| 0.6684 | RDKit | |
| Molar Refractivity | 39.7188 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 157.073893212 g/mol | RDKit |
| Boiling Point | 140-145 °C @ 1 Torr | CAS Common Chemistry |
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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140
120
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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.
External Resources
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MW = 157.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11NO3.
