Back to Search
Methyl Pyroglutamate
CAS: 4931-66-2 | C6H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4931-66-2
Molecular Formula:
C6H9NO3
Molecular Mass:
143.14 g/mol
Names and Synonyms:
Methyl Pyroglutamate
L-Proline, 5-oxo-, methyl ester
Pyroglutamic acid, methyl ester, L-
Methyl pyroglutamate
(S)-5-(Methoxycarbonyl)-2-pyrrolidone
L-Pyroglutamic acid methyl ester
Methyl (S)-pyroglutamate
5-Oxo-L-proline methyl ester
Methyl L-pyroglutamate
Pyroglutamic acid methyl ester
(S)-5-(Methoxycarbonyl)-2-pyrrolidinone
Methyl N-BOC-(S)-pyroglutamate
L-5-Oxoproline methyl ester
Methyl (S)-(+)-2-oxopyrrolidine-5-carboxylate
(2S)-5-Oxopyrrolidine-2-carboxylic acid methyl ester
Methyl (S)-2-oxopyrrolidine-5-carboxylate
(S)-Methyl 5-oxopyrrolidine-2-carboxylate
Methyl 5-oxo-L-proline
Methyl (2S)-5-oxopyrrolidine-2-carboxylate
Identifiers:
SMILES:
COC(=O)[C@@H]1CCC(O)=N1
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
Key Properties
Boiling Point
127-130 °C @ Press: 2 Torr
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 | 143.14 g/mol | CAS Common Chemistry |
| 143.14200000000002 g/mol | RDKit | |
| 143.058243148 g/mol | RDKit | |
| Boiling Point | 127-130 °C @ Press: 2 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 35.10179999999999 | RDKit |
