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3-Azetidinecarboxylic Acid
CAS: 36476-78-5 | C4H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36476-78-5
Molecular Formula:
C4H7NO2
Molecular Weight:
101.10500000000002 g/mol
Names and Synonyms:
3-Azetidinecarboxylic Acid
3-Carboxyazetidine
3-Azetidinecarboxylic acid
Identifiers:
SMILES:
O=C(O)C1CNC1
InChI:
InChI=1S/C4H7NO2/c6-4(7)3-1-5-2-3/h3,5H,1-2H2,(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 |
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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 | 101.10500000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 101.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 49.33 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.7096 | RDKit |
| molecular_mass | 101.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1CNC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H7NO2/c6-4(7)3-1-5-2-3/h3,5H,1-2H2,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=GFZWHAAOIVMHOI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Azetidinecarboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.995499999999996 | RDKit |
