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Molecule
Methyl Pyroglutamate
CAS: 4931-66-2 · C6H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4931-66-2
- Molecular Formula
- C6H9NO3
- Molecular Mass
- 143.14 g/mol
Identifiers
CAS Registry Number
4931-66-2
SMILES
COC(=O)[C@@H]1CCC(O)=N1
InChI Key
HQGPKMSGXAUKHT-BYPYZUCNSA-N
InChI
InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
Names and Synonyms
- Methyl Pyroglutamate Common Name
- L-Proline, 5-oxo-, methyl ester Synonym
- Pyroglutamic acid, methyl ester, L- Synonym
- Methyl pyroglutamate Synonym
- (S)-5-(Methoxycarbonyl)-2-pyrrolidone Synonym
- L-Pyroglutamic acid methyl ester Synonym
- Methyl (S)-pyroglutamate Synonym
- 5-Oxo-L-proline methyl ester Synonym
- Methyl L-pyroglutamate Synonym
- Pyroglutamic acid methyl ester Synonym
- (S)-5-(Methoxycarbonyl)-2-pyrrolidinone Synonym
- Methyl N-BOC-(S)-pyroglutamate Synonym
- L-5-Oxoproline methyl ester Synonym
- Methyl (S)-(+)-2-oxopyrrolidine-5-carboxylate Synonym
- (2S)-5-Oxopyrrolidine-2-carboxylic acid methyl ester Synonym
- Methyl (S)-2-oxopyrrolidine-5-carboxylate Synonym
- (S)-Methyl 5-oxopyrrolidine-2-carboxylate Synonym
- Methyl 5-oxo-L-proline Synonym
- Methyl (2S)-5-oxopyrrolidine-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.14 g/mol | CAS Common Chemistry |
| 143.14200000000002 g/mol | RDKit | |
| 143.142 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1NC(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HQGPKMSGXAUKHT-BYPYZUCNSA-N | CAS Common Chemistry |
| Name | Methyl pyroglutamate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 0.27829999999999994 | RDKit |
| 0.2783 | RDKit | |
| Molar Refractivity | 35.10179999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 143.058243148 g/mol | RDKit |
| Boiling Point | 127-130 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 143.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO3.
