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Molecule
Glycine, N-Formyl-, Ethyl Ester
CAS: 3154-51-6 · C5H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3154-51-6
- Molecular Formula
- C5H9NO3
- Molecular Mass
- 131.13 g/mol
Identifiers
CAS Registry Number
3154-51-6
SMILES
CCOC(=O)CN=CO
InChI Key
GMBCCEOJUWMBPF-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO3/c1-2-9-5(8)3-6-4-7/h4H,2-3H2,1H3,(H,6,7)
Names and Synonyms
- Glycine, N-Formyl-, Ethyl Ester Systematic Name
- Glycine, N-formyl-, ethyl ester Synonym
- Ethyl N-formylglycinate Synonym
- N-Formylglycine ethyl ester Synonym
- Ethyl formamidoacetate Synonym
- Ethyl formylaminoacetate Synonym
- NSC 14440 Synonym
- Dephenethylleccinine A Synonym
- 2-Formylaminoacetic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.13 g/mol | CAS Common Chemistry |
| 131.131 g/mol | RDKit | |
| Canonical SMILES | O=CNCC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO3/c1-2-9-5(8)3-6-4-7/h4H,2-3H2,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=GMBCCEOJUWMBPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Glycine, N-formyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 0.1358000000000001 | RDKit |
| 0.1358 | RDKit | |
| Molar Refractivity | 32.62079999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 131.058243148 g/mol | RDKit |
| Boiling Point | 119-120 °C @ 1 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
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MW = 131.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO3.
