Back to Search
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
Names and Synonyms:
Ethyl 5-(Ethoxycarbonyl)-2,4-Dimethyl-1H-Pyrrole-3-Propanoate
1H-Pyrrole-3-propanoic acid, 5-(ethoxycarbonyl)-2,4-dimethyl-, ethyl ester
Pyrrole-3-propionic acid, 5-carboxy-2,4-dimethyl-, diethyl ester
Ethyl 5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-propanoate
2-Ethoxycarbonyl-4-(2-ethoxycarbonylethyl)-3,5-dimethylpyrrole
NSC 157290
Identifiers:
SMILES:
CCOC(=O)CCc1c(C)[nH]c(C(=O)OCC)c1C
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
Key Properties
Boiling Point
165-170 °C @ Press: 0.02 Torr
CAS Common Chemistry
Melting Point
73 °C
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 | 267.33 g/mol | CAS Common Chemistry |
| 267.325 g/mol | RDKit | |
| 267.147058152 g/mol | RDKit | |
| Boiling Point | 165-170 °C @ Press: 0.02 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.30394 | RDKit |
| Molar Refractivity | 71.17720000000003 | RDKit |
