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3-(1,1-Dimethylethyl) (1Α,5Α,6Α)-3-Azabicyclo[3.1.0]Hexane-3,6-Dicarboxylate
CAS: 927679-54-7 | C11H17NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
927679-54-7
Molecular Formula:
C11H17NO4
Molecular Mass:
227.26 g/mol
Names and Synonyms:
3-(1,1-Dimethylethyl) (1Α,5Α,6Α)-3-Azabicyclo[3.1.0]Hexane-3,6-Dicarboxylate
3-Azabicyclo[3.1.0]hexane-3,6-dicarboxylic acid, 3-(1,1-dimethylethyl) ester, (1α,5α,6α)-
3-(1,1-Dimethylethyl) (1α,5α,6α)-3-azabicyclo[3.1.0]hexane-3,6-dicarboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)[C@H]2C(=O)O
InChI:
InChI=1/C11H17NO4/c1-11(2,3)16-10(15)12-4-6-7(5-12)8(6)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6-,7+,8+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 227.26 g/mol | CAS Common Chemistry |
| 227.115758024 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC2C(C(=O)O)C2C1 | CAS Common Chemistry |
| InChI | InChI=1/C11H17NO4/c1-11(2,3)16-10(15)12-4-6-7(5-12)8(6)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6-,7+,8+ | CAS Common Chemistry |
| InChI Key | InChIKey=GYEQQDCMLKKYGG-JIGDXULJNA-N | CAS Common Chemistry |
| Name | 3-(1,1-Dimethylethyl) (1α,5α,6α)-3-azabicyclo[3.1.0]hexane-3,6-dicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| LogP | 1.1839 | RDKit |
| Molar Refractivity | 55.91280000000003 | RDKit |
