Back to Search
Methyl 2-Oxo-1-Pyrrolidineacetate
CAS: 59776-88-4 | C7H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59776-88-4
Molecular Formula:
C7H11NO3
Molecular Mass:
157.17 g/mol
Names and Synonyms:
Methyl 2-Oxo-1-Pyrrolidineacetate
1-Pyrrolidineacetic acid, 2-oxo-, methyl ester
Methyl 2-oxo-1-pyrrolidineacetate
Methyl 2-pyrrolidone-1-acetate
2-Ketopyrrolidine-1-acetic acid methyl ester
1-(Methoxycarbonylmethyl)-2-pyrrolidone
Methyl 2-pyrrolidinon-1-ylacetate
Methyl 2-(2-oxo-1-pyrrolidinyl)acetate
(2-Oxopyrrolidin-1-yl)acetic acid methyl ester
Identifiers:
SMILES:
COC(=O)CN1CCCC1=O
InChI:
InChI=1S/C7H11NO3/c1-11-7(10)5-8-4-2-3-6(8)9/h2-5H2,1H3
Key Properties
Boiling Point
144-148 °C @ Press: 16 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 | 157.17 g/mol | CAS Common Chemistry |
| 157.169 g/mol | RDKit | |
| 157.073893212 g/mol | RDKit | |
| Boiling Point | 144-148 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CN1C(=O)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO3/c1-11-7(10)5-8-4-2-3-6(8)9/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HPDZYDTXCOFUOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-oxo-1-pyrrolidineacetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | -0.2182000000000004 | RDKit |
| Molar Refractivity | 37.83 | RDKit |
