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Glycine, N-Formyl-, Ethyl Ester
CAS: 3154-51-6 | C5H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3154-51-6
Molecular Formula:
C5H9NO3
Molecular Weight:
131.131 g/mol
Names and Synonyms:
Glycine, N-Formyl-, Ethyl Ester
2-Formylaminoacetic acid ethyl ester
Dephenethylleccinine A
NSC 14440
Ethyl formylaminoacetate
Ethyl formamidoacetate
N-Formylglycine ethyl ester
Ethyl N-formylglycinate
Glycine, N-formyl-, ethyl ester
Identifiers:
SMILES:
CCOC(=O)CN=CO
InChI:
InChI=1S/C5H9NO3/c1-2-9-5(8)3-6-4-7/h4H,2-3H2,1H3,(H,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 131.13 g/mol | Legacy Database |
| cas-boiling-point | 119-120 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | O=CNCC(=O)OCC None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NO3/c1-2-9-5(8)3-6-4-7/h4H,2-3H2,1H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=GMBCCEOJUWMBPF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Glycine, N-formyl-, ethyl ester None | Legacy Database |
| LogP | 0.1358000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 131.131 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.058243148 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.89 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.62079999999999 | RDKit |
