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1,1-Dimethylethyl 5-Oxo-2-Azabicyclo[2.2.1]Heptane-2-Carboxylate
CAS: 198835-06-2 | C11H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
198835-06-2
Molecular Formula:
C11H17NO3
Molecular Mass:
211.26 g/mol
Names and Synonyms:
1,1-Dimethylethyl 5-Oxo-2-Azabicyclo[2.2.1]Heptane-2-Carboxylate
2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 5-oxo-, 1,1-dimethylethyl ester
1,1-Dimethylethyl 5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CC2CC1CC2=O
InChI:
InChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-6-7-4-8(12)5-9(7)13/h7-8H,4-6H2,1-3H3
Key Properties
Melting Point
96 °C
CAS Common Chemistry
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 | 211.26 g/mol | CAS Common Chemistry |
| 211.26099999999997 g/mol | RDKit | |
| 211.120843404 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC2C(=O)CC1C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-6-7-4-8(12)5-9(7)13/h7-8H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YGENGNQEVDONGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | 1.5848 | RDKit |
| Molar Refractivity | 54.45900000000003 | RDKit |
