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Molecule
1,1-Dimethylethyl N-(3-Endo)-8-Azabicyclo[3.2.1]Oct-3-Ylcarbamate
CAS: 132234-69-6 · C12H22N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 132234-69-6
- Molecular Formula
- C12H22N2O2
- Molecular Mass
- 226.32 g/mol
Identifiers
CAS Registry Number
132234-69-6
SMILES
CC(C)(C)OC(O)=N[C@H]1C[C@H]2CC[C@@H](C1)N2
InChI Key
UUHPKKKRSZBQIG-MYJAWHEDNA-N
InChI
InChI=1/C12H22N2O2/c1-12(2,3)16-11(15)14-10-6-8-4-5-9(7-10)13-8/h8-10,13H,4-7H2,1-3H3,(H,14,15)/t8-,9+,10+
Names and Synonyms
- 1,1-Dimethylethyl N-(3-Endo)-8-Azabicyclo[3.2.1]Oct-3-Ylcarbamate Systematic Name
- Carbamic acid, N-(3-endo)-8-azabicyclo[3.2.1]oct-3-yl-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, 8-azabicyclo[3.2.1]oct-3-yl-, 1,1-dimethylethyl ester, endo- Synonym
- Carbamic acid, (3-endo)-8-azabicyclo[3.2.1]oct-3-yl-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-(3-endo)-8-azabicyclo[3.2.1]oct-3-ylcarbamate Synonym
- tert-Butyl N-[(3-endo)-8-azabicyclo[3.2.1]octan-3-yl]carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.32 g/mol | CAS Common Chemistry |
| 226.31999999999996 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1CC2NC(CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1/C12H22N2O2/c1-12(2,3)16-11(15)14-10-6-8-4-5-9(7-10)13-8/h8-10,13H,4-7H2,1-3H3,(H,14,15)/t8-,9+,10+ | CAS Common Chemistry |
| InChI Key | InChIKey=UUHPKKKRSZBQIG-MYJAWHEDNA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-(3-endo)-8-azabicyclo[3.2.1]oct-3-ylcarbamate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 53.85 Ų | RDKit |
| LogP | 1.9985 | RDKit |
| Molar Refractivity | 63.869500000000045 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 226.168127944 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.
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MW = 226.32 g/mol. Edit any field — others recompute live.
