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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 Mass:
101.10 g/mol
Names and Synonyms:
3-Azetidinecarboxylic Acid
3-Azetidinecarboxylic acid
3-Carboxyazetidine
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 |
|---|
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 | 101.10 g/mol | CAS Common Chemistry |
| 101.10500000000002 g/mol | RDKit | |
| 101.047678464 g/mol | RDKit | |
| 101.105 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO2/c6-4(7)3-1-5-2-3/h3,5H,1-2H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=GFZWHAAOIVMHOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Azetidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 3 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | -0.7096 | RDKit |
| 0.32 | chempirical lib | |
| Molar Refractivity | 23.995499999999996 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
Related Molecules
Other compounds with formula C4H7NO2
