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Molecule
Methyl 2-Oxo-1-Pyrrolidineacetate
CAS: 59776-88-4 · C7H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59776-88-4
- Molecular Formula
- C7H11NO3
- Molecular Mass
- 157.17 g/mol
Identifiers
CAS Registry Number
59776-88-4
SMILES
COC(=O)CN1CCCC1=O
InChI Key
HPDZYDTXCOFUOY-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NO3/c1-11-7(10)5-8-4-2-3-6(8)9/h2-5H2,1H3
Names and Synonyms
- Methyl 2-Oxo-1-Pyrrolidineacetate Synonym
- 1-Pyrrolidineacetic acid, 2-oxo-, methyl ester Synonym
- Methyl 2-oxo-1-pyrrolidineacetate Synonym
- Methyl 2-pyrrolidone-1-acetate Synonym
- 2-Ketopyrrolidine-1-acetic acid methyl ester Synonym
- 1-(Methoxycarbonylmethyl)-2-pyrrolidone Synonym
- Methyl 2-pyrrolidinon-1-ylacetate Synonym
- Methyl 2-(2-oxo-1-pyrrolidinyl)acetate Synonym
- (2-Oxopyrrolidin-1-yl)acetic acid methyl ester 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=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 |
| 46.38 Ų | chempirical lib | |
| LogP | -0.2182000000000004 | RDKit |
| -0.2182 | RDKit | |
| Molar Refractivity | 37.83 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 | 144-148 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 157.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11NO3.
