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Methyl 5-Oxopyrrolidine-2-Carboxylate
CAS: 54571-66-3 | C6H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54571-66-3
Molecular Formula:
C6H9NO3
Molecular Mass:
143.14 g/mol
Names and Synonyms:
Methyl 5-Oxopyrrolidine-2-Carboxylate
Proline, 5-oxo-, methyl ester
DL-Proline, 5-oxo-, methyl ester
Methyl DL-pyroglutamate
(±)-Methyl 5-oxo-2-pyrrolidinecarboxylate
Methyl 5-oxopyrrolidine-2-carboxylate
Methyl 5-oxopyrrolidin-2-carboxylate
Identifiers:
SMILES:
COC(=O)C1CCC(O)=N1
InChI:
InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8)
Key Properties
Boiling Point
131-133 °C @ Press: 0.8 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 | 131-133 °C @ Press: 0.8 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) | CAS Common Chemistry |
| InChI Key | InChIKey=HQGPKMSGXAUKHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 5-oxopyrrolidine-2-carboxylate | 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 |
