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Molecule
(±)-2-Azetidinecarboxylic Acid
CAS: 2517-04-6 · C4H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2517-04-6
- Molecular Formula
- C4H7NO2
- Molecular Mass
- 101.10 g/mol
Identifiers
CAS Registry Number
2517-04-6
SMILES
O=C(O)C1CCN1
InChI Key
IADUEWIQBXOCDZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)
Names and Synonyms
- (±)-2-Azetidinecarboxylic Acid Common Name
- 2-Azetidinecarboxylic acid Synonym
- DL-2-Azetidinecarboxylic acid Synonym
- (±)-2-Azetidinecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.10 g/mol | CAS Common Chemistry |
| 101.10500000000002 g/mol | RDKit | |
| 101.105 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1NCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=IADUEWIQBXOCDZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217 °C (decomp) | CAS Common Chemistry |
| Name | (±)-2-Azetidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | -0.5671000000000002 | RDKit |
| -0.5671 | RDKit | |
| Molar Refractivity | 24.043499999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 101.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 101.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NO2.
