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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
Identifiers
CAS Registry Number
198835-06-2
SMILES
CC(C)(C)OC(=O)N1CC2CC1CC2=O
InChI Key
YGENGNQEVDONGO-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1-Dimethylethyl 5-Oxo-2-Azabicyclo[2.2.1]Heptane-2-Carboxylate Systematic Name
- 2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 5-oxo-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.26 g/mol | CAS Common Chemistry |
| 211.26099999999997 g/mol | RDKit | |
| 211.261 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 |
| 46.38 Ų | chempirical lib | |
| LogP | 1.5848 | RDKit |
| Molar Refractivity | 54.45900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 211.120843404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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
Related
Related molecules
Other compounds with formula C11H17NO3.
