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4-Acetoxy-2-Azetidinone
CAS: 28562-53-0 | C5H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28562-53-0
Molecular Formula:
C5H7NO3
Molecular Weight:
129.11499999999998 g/mol
Names and Synonyms:
4-Acetoxy-2-Azetidinone
(4-Oxoazetidin-2-yl) acetate
(±)-4-Acetoxy-2-azetidinone
2-Acetoxyazetidin-4-one
4-Acetoxy-2-azetidinone
4-(Acetyloxy)-2-azetidinone
2-Azetidinone, 4-hydroxy-, acetate (ester)
2-Azetidinone, 4-(acetyloxy)-
Identifiers:
SMILES:
CC(=O)OC1CC(O)=N1
InChI:
InChI=1S/C5H7NO3/c1-3(7)9-5-2-4(8)6-5/h5H,2H2,1H3,(H,6,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.11499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.042593084 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 | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.23579999999999995 | RDKit |
| molecular_mass | 129.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OC1NC(=O)C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7NO3/c1-3(7)9-5-2-4(8)6-5/h5H,2H2,1H3,(H,6,8) None | Legacy Database |
| cas-inchi-key | InChIKey=OEYMQQDJCUHKQS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Acetoxy-2-azetidinone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.23479999999999 | RDKit |
