Back to Search
Molecule
Ethyl 5-(Ethoxycarbonyl)-2,4-Dimethyl-1H-Pyrrole-3-Propanoate
CAS: 54278-10-3 · C14H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54278-10-3
- Molecular Formula
- C14H21NO4
- Molecular Mass
- 267.33 g/mol
Identifiers
CAS Registry Number
54278-10-3
SMILES
CCOC(=O)CCc1c(C)[nH]c(C(=O)OCC)c1C
InChI Key
ZYNJVGCLOFPWFZ-UHFFFAOYSA-N
InChI
InChI=1S/C14H21NO4/c1-5-18-12(16)8-7-11-9(3)13(15-10(11)4)14(17)19-6-2/h15H,5-8H2,1-4H3
Names and Synonyms
- Ethyl 5-(Ethoxycarbonyl)-2,4-Dimethyl-1H-Pyrrole-3-Propanoate Systematic Name
- 1H-Pyrrole-3-propanoic acid, 5-(ethoxycarbonyl)-2,4-dimethyl-, ethyl ester Synonym
- Pyrrole-3-propionic acid, 5-carboxy-2,4-dimethyl-, diethyl ester Synonym
- Ethyl 5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-propanoate Synonym
- 2-Ethoxycarbonyl-4-(2-ethoxycarbonylethyl)-3,5-dimethylpyrrole Synonym
- NSC 157290 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)C=1NC(=C(C1C)CCC(=O)OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H21NO4/c1-5-18-12(16)8-7-11-9(3)13(15-10(11)4)14(17)19-6-2/h15H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZYNJVGCLOFPWFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73 °C | CAS Common Chemistry |
| Name | Ethyl 5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-propanoate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.39 Ų | RDKit |
| 64.6 Ų | chempirical lib | |
| LogP | 2.30394 | RDKit |
| 2.3039 | RDKit | |
| Molar Refractivity | 71.17720000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| Exact Mass | 267.147058152 g/mol | RDKit |
| Boiling Point | 165-170 °C @ 0.02 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 267.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H21NO4.
