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Molecule
2-(1,1-Dimethylethyl) 4-Ethyl 3,5-Dimethyl-1H-Pyrrole-2,4-Dicarboxylate
CAS: 86770-31-2 · C14H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86770-31-2
- Molecular Formula
- C14H21NO4
- Molecular Mass
- 267.33 g/mol
Identifiers
CAS Registry Number
86770-31-2
SMILES
CCOC(=O)c1c(C)[nH]c(C(=O)OC(C)(C)C)c1C
InChI Key
CJXJFSNESZDOGK-UHFFFAOYSA-N
InChI
InChI=1S/C14H21NO4/c1-7-18-12(16)10-8(2)11(15-9(10)3)13(17)19-14(4,5)6/h15H,7H2,1-6H3
Names and Synonyms
- 2-(1,1-Dimethylethyl) 4-Ethyl 3,5-Dimethyl-1H-Pyrrole-2,4-Dicarboxylate Systematic Name
- 1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2-(1,1-dimethylethyl) 4-ethyl ester Synonym
- 2-(1,1-Dimethylethyl) 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate Synonym
- 2-tert-Butyloxycarbonyl-3,5-dimethyl-4-ethoxycarbonylpyrrole Synonym
- 3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid 2-tert-butyl ester 4-ethyl ester Synonym
- 2-tert-Butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.33 g/mol | CAS Common Chemistry |
| 267.325 g/mol | RDKit | |
| 268.333 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=C(NC(C(=O)OC(C)(C)C)=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H21NO4/c1-7-18-12(16)10-8(2)11(15-9(10)3)13(17)19-14(4,5)6/h15H,7H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CJXJFSNESZDOGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(1,1-Dimethylethyl) 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.39 Ų | RDKit |
| 64.6 Ų | chempirical lib | |
| LogP | 2.7635400000000008 | RDKit |
| 2.7635 | RDKit | |
| 2.81 | chempirical lib | |
| Molar Refractivity | 71.39170000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| Exact Mass | 267.147058152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 267.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H21NO4.
