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Molecule
1,1-Dimethylethyl 3,8-Diazabicyclo[3.2.1]Octane-3-Carboxylate
CAS: 201162-53-0 · C11H20N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 201162-53-0
- Molecular Formula
- C11H20N2O2
- Molecular Mass
- 212.29 g/mol
Identifiers
CAS Registry Number
201162-53-0
SMILES
CC(C)(C)OC(=O)N1CC2CCC(C1)N2
InChI Key
PSDAEKDIOQXLLC-UHFFFAOYSA-N
InChI
InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8/h8-9,12H,4-7H2,1-3H3
Names and Synonyms
- 1,1-Dimethylethyl 3,8-Diazabicyclo[3.2.1]Octane-3-Carboxylate Systematic Name
- 3,8-Diazabicyclo[3.2.1]octane-3-carboxylic acid, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate Synonym
- tert-Butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate Synonym
- 3-Boc-3,8-Diazabicyclo[3.2.1]octane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.29 g/mol | CAS Common Chemistry |
| 212.29299999999998 g/mol | RDKit | |
| 212.293 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC2NC(C1)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8/h8-9,12H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PSDAEKDIOQXLLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| 41.34 Ų | chempirical lib | |
| LogP | 1.3577000000000001 | RDKit |
| 1.3577 | RDKit | |
| Molar Refractivity | 57.75270000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 212.15247788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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
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MW = 212.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20N2O2.
