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Molecule
1-Aminocyclobutanecarboxylic Acid
CAS: 22264-50-2 · C5H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22264-50-2
- Molecular Formula
- C5H9NO2
- Molecular Mass
- 115.13 g/mol
Identifiers
CAS Registry Number
22264-50-2
SMILES
NC1(C(=O)O)CCC1
InChI Key
FVTVMQPGKVHSEY-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO2/c6-5(4(7)8)2-1-3-5/h1-3,6H2,(H,7,8)
Names and Synonyms
- 1-Aminocyclobutanecarboxylic Acid Systematic Name
- Cyclobutanecarboxylic acid, 1-amino- Synonym
- 1-Aminocyclobutanecarboxylic acid Synonym
- 1-Aminocyclobutane-1-carboxylic acid Synonym
- NSC 403362 Synonym
- NSC 403363 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.13 g/mol | CAS Common Chemistry |
| 115.132 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(N)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO2/c6-5(4(7)8)2-1-3-5/h1-3,6H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=FVTVMQPGKVHSEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 290 °C (decomp) @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | 1-Aminocyclobutanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | -0.04760000000000053 | RDKit |
| -0.0476 | RDKit | |
| Molar Refractivity | 28.405199999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 115.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 115.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO2.
