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7-(1,1-Dimethylethyl) 7-Azaspiro[3.5]Nonane-2,7-Dicarboxylate
CAS: 873924-12-0 | C14H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
873924-12-0
Molecular Formula:
C14H23NO4
Molecular Mass:
269.34 g/mol
Names and Synonyms:
7-(1,1-Dimethylethyl) 7-Azaspiro[3.5]Nonane-2,7-Dicarboxylate
7-Azaspiro[3.5]nonane-2,7-dicarboxylic acid, 7-(1,1-dimethylethyl) ester
7-(1,1-Dimethylethyl) 7-azaspiro[3.5]nonane-2,7-dicarboxylate
7-(tert-Butoxycarbonyl)-7-azaspiro[3.5]nonane-2-carboxylic acid
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(=O)O)C2
InChI:
InChI=1S/C14H23NO4/c1-13(2,3)19-12(18)15-6-4-14(5-7-15)8-10(9-14)11(16)17/h10H,4-9H2,1-3H3,(H,16,17)
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 |
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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 | 269.34 g/mol | CAS Common Chemistry |
| 269.34099999999995 g/mol | RDKit | |
| 269.162708216 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC2(CC1)CC(C(=O)O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H23NO4/c1-13(2,3)19-12(18)15-6-4-14(5-7-15)8-10(9-14)11(16)17/h10H,4-9H2,1-3H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=ASNXCLBPISBIFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-(1,1-Dimethylethyl) 7-azaspiro[3.5]nonane-2,7-dicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 2.4983000000000004 | RDKit |
| Molar Refractivity | 69.83380000000004 | RDKit |
