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1,1-Dimethylethyl 9-Oxo-3-Azaspiro[5.5]Undecane-3-Carboxylate
CAS: 873924-08-4 | C15H25NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
873924-08-4
Molecular Formula:
C15H25NO3
Molecular Mass:
267.37 g/mol
Names and Synonyms:
1,1-Dimethylethyl 9-Oxo-3-Azaspiro[5.5]Undecane-3-Carboxylate
3-Azaspiro[5.5]undecane-3-carboxylic acid, 9-oxo-, 1,1-dimethylethyl ester
1,1-Dimethylethyl 9-oxo-3-azaspiro[5.5]undecane-3-carboxylate
tert-Butyl 9-oxo-3-azaspiro[5.5]undecan-3-carboxylate
9-Oxo-3-azaspiro[5.5]undecane-3-carboxylic acid tert-butyl ester
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCC2(CCC(=O)CC2)CC1
InChI:
InChI=1S/C15H25NO3/c1-14(2,3)19-13(18)16-10-8-15(9-11-16)6-4-12(17)5-7-15/h4-11H2,1-3H3
Key Properties
Boiling Point
120 °C @ Press: 0.02 Torr
CAS Common Chemistry
Melting Point
70-73 °C
CAS Common Chemistry
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 | 267.37 g/mol | CAS Common Chemistry |
| 267.3689999999999 g/mol | RDKit | |
| 267.18344366 g/mol | RDKit | |
| Boiling Point | 120 °C @ Press: 0.02 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC2(CCC(=O)CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H25NO3/c1-14(2,3)19-13(18)16-10-8-15(9-11-16)6-4-12(17)5-7-15/h4-11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UXZBTEIHIQFMIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-73 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 9-oxo-3-azaspiro[5.5]undecane-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | 3.1468000000000016 | RDKit |
| Molar Refractivity | 72.94900000000005 | RDKit |
