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1,1-Dimethylethyl 7-Oxo-2,6-Diazaspiro[3.4]Octane-2-Carboxylate
CAS: 1234616-51-3 | C11H18N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1234616-51-3
Molecular Formula:
C11H18N2O3
Molecular Mass:
226.28 g/mol
Names and Synonyms:
1,1-Dimethylethyl 7-Oxo-2,6-Diazaspiro[3.4]Octane-2-Carboxylate
2,6-Diazaspiro[3.4]octane-2-carboxylic acid, 7-oxo-, 1,1-dimethylethyl ester
1,1-Dimethylethyl 7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CC2(CN=C(O)C2)C1
InChI:
InChI=1S/C11H18N2O3/c1-10(2,3)16-9(15)13-6-11(7-13)4-8(14)12-5-11/h4-7H2,1-3H3,(H,12,14)
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 | 226.28 g/mol | CAS Common Chemistry |
| 226.27599999999995 g/mol | RDKit | |
| 226.131742436 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC2(CNC(=O)C2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2O3/c1-10(2,3)16-9(15)13-6-11(7-13)4-8(14)12-5-11/h4-7H2,1-3H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=IRALTYPUIGPWFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 62.129999999999995 Ų | RDKit |
| LogP | 1.5837 | RDKit |
| Molar Refractivity | 59.78780000000003 | RDKit |
