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1,1-Dimethylethyl 2,6-Diazaspiro[3.3]Heptane-2-Carboxylate
CAS: 1041026-70-3 | C10H18N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1041026-70-3
Molecular Formula:
C10H18N2O2
Molecular Mass:
198.27 g/mol
Names and Synonyms:
1,1-Dimethylethyl 2,6-Diazaspiro[3.3]Heptane-2-Carboxylate
2,6-Diazaspiro[3.3]heptane-2-carboxylic acid, 1,1-dimethylethyl ester
2,6-Diazaspiro[3.3]heptane-2-carboxylic acid tert-butyl ester
tert-Butyl2,6-diazaspiro[3.3]heptan-2-carboxylate
1,1-Dimethylethyl 2,6-diazaspiro[3.3]heptane-2-carboxylate
tert-Butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CC2(CNC2)C1
InChI:
InChI=1S/C10H18N2O2/c1-9(2,3)14-8(13)12-6-10(7-12)4-11-5-10/h11H,4-7H2,1-3H3
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 | 198.27 g/mol | CAS Common Chemistry |
| 198.26599999999996 g/mol | RDKit | |
| 198.136827816 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC2(CNC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H18N2O2/c1-9(2,3)14-8(13)12-6-10(7-12)4-11-5-10/h11H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KVOUHLVOTMOJBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 2,6-diazaspiro[3.3]heptane-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 |
| LogP | 0.8267 | RDKit |
| Molar Refractivity | 53.10970000000003 | RDKit |
