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Molecule
1-(1,1-Dimethylethyl) 3-Ethyl 4-Oxo-1,3-Pyrrolidinedicarboxylate
CAS: 146256-98-6 · C12H19NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 146256-98-6
- Molecular Formula
- C12H19NO5
- Molecular Mass
- 257.29 g/mol
Identifiers
CAS Registry Number
146256-98-6
SMILES
CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1=O
InChI Key
CWRFSVAKVCSOPI-UHFFFAOYSA-N
InChI
InChI=1S/C12H19NO5/c1-5-17-10(15)8-6-13(7-9(8)14)11(16)18-12(2,3)4/h8H,5-7H2,1-4H3
Names and Synonyms
- 1-(1,1-Dimethylethyl) 3-Ethyl 4-Oxo-1,3-Pyrrolidinedicarboxylate Synonym
- 1,3-Pyrrolidinedicarboxylic acid, 4-oxo-, 1-(1,1-dimethylethyl) 3-ethyl ester Synonym
- 1-(1,1-Dimethylethyl) 3-ethyl 4-oxo-1,3-pyrrolidinedicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.29 g/mol | CAS Common Chemistry |
| 257.28599999999994 g/mol | RDKit | |
| 257.286 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(=O)C(C(=O)OCC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H19NO5/c1-5-17-10(15)8-6-13(7-9(8)14)11(16)18-12(2,3)4/h8H,5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CWRFSVAKVCSOPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 3-ethyl 4-oxo-1,3-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.91 Ų | RDKit |
| 72.68 Ų | chempirical lib | |
| LogP | 0.9854999999999998 | RDKit |
| 0.9855 | RDKit | |
| Molar Refractivity | 62.93700000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 257.12632270800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 257.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H19NO5.
