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Molecule
Α-Aminocyclobutaneacetic Acid
CAS: 28024-69-3 · C6H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28024-69-3
- Molecular Formula
- C6H11NO2
- Molecular Mass
- 129.16 g/mol
Identifiers
CAS Registry Number
28024-69-3
SMILES
NC(C(=O)O)C1CCC1
InChI Key
FZENWFNLDOYYFB-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO2/c7-5(6(8)9)4-2-1-3-4/h4-5H,1-3,7H2,(H,8,9)
Names and Synonyms
- Α-Aminocyclobutaneacetic Acid Common Name
- Cyclobutaneacetic acid, α-amino- Synonym
- Cyclobutaneacetic acid, α-amino-, (±)- Synonym
- α-Aminocyclobutaneacetic acid Synonym
- DL-α-Cyclobutylglycine Synonym
- DL-Cyclobutaneglycine Synonym
- α-Cyclobutylglycine Synonym
- 2-Amino-2-cyclobutylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.16 g/mol | CAS Common Chemistry |
| 129.159 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C1CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO2/c7-5(6(8)9)4-2-1-3-4/h4-5H,1-3,7H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=FZENWFNLDOYYFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240 °C (decomp) | CAS Common Chemistry |
| Name | α-Aminocyclobutaneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.19839999999999947 | RDKit |
| 0.1984 | RDKit | |
| Molar Refractivity | 32.95219999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 129.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 129.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO2.
