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1,1-Dimethylethyl (1S,3S,5S)-3-(Aminocarbonyl)-2-Azabicyclo[3.1.0]Hexane-2-Carboxylate
CAS: 361440-67-7 | C11H18N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
361440-67-7
Molecular Formula:
C11H18N2O3
Molecular Mass:
226.28 g/mol
Names and Synonyms:
1,1-Dimethylethyl (1S,3S,5S)-3-(Aminocarbonyl)-2-Azabicyclo[3.1.0]Hexane-2-Carboxylate
2-Azabicyclo[3.1.0]hexane-2-carboxylic acid, 3-(aminocarbonyl)-, 1,1-dimethylethyl ester, (1S,3S,5S)-
1,1-Dimethylethyl (1S,3S,5S)-3-(aminocarbonyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
tert-Butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1[C@H](C(=N)O)C[C@@H]2C[C@@H]21
InChI:
InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-7-4-6(7)5-8(13)9(12)14/h6-8H,4-5H2,1-3H3,(H2,12,14)/t6-,7-,8-/m0/s1
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 |
| 226.27599999999998 g/mol | RDKit | |
| 226.131742436 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1C(C(=O)N)CC2CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-7-4-6(7)5-8(13)9(12)14/h6-8H,4-5H2,1-3H3,(H2,12,14)/t6-,7-,8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VLAGXRRGXCNITB-FXQIFTODSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (1S,3S,5S)-3-(aminocarbonyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate | 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 | 73.62 Ų | RDKit |
| LogP | 1.91957 | RDKit |
| Molar Refractivity | 58.728500000000025 | RDKit |
