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Molecule
1,1-Dimethylethyl 3-Oxo-2,8-Diazaspiro[4.5]Decane-8-Carboxylate
CAS: 169206-67-1 · C13H22N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 169206-67-1
- Molecular Formula
- C13H22N2O3
- Molecular Mass
- 254.33 g/mol
Identifiers
CAS Registry Number
169206-67-1
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CN=C(O)C2
InChI Key
HNMWIKVFYHYBKX-UHFFFAOYSA-N
InChI
InChI=1S/C13H22N2O3/c1-12(2,3)18-11(17)15-6-4-13(5-7-15)8-10(16)14-9-13/h4-9H2,1-3H3,(H,14,16)
Names and Synonyms
- 1,1-Dimethylethyl 3-Oxo-2,8-Diazaspiro[4.5]Decane-8-Carboxylate Systematic Name
- 2,8-Diazaspiro[4.5]decane-8-carboxylic acid, 3-oxo-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate Synonym
- tert-Butyl 3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate Synonym
- 3-Oxo-2,8-diazaspiro[4,5]decane-8-carboxylic acid tert-butyl ester Synonym
- 3-Oxo-2,8-diazaspiro[4.5]decan-8-carboxylic acid tert-butyl ester Synonym
- tert-Butyl3-oxo-2,8-diazaspiro[4.5]decan-8-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.33 g/mol | CAS Common Chemistry |
| 254.32999999999993 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC2(CNC(=O)C2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H22N2O3/c1-12(2,3)18-11(17)15-6-4-13(5-7-15)8-10(16)14-9-13/h4-9H2,1-3H3,(H,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=HNMWIKVFYHYBKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 62.129999999999995 Ų | RDKit |
| 62.13 Ų | RDKit | |
| 61.9 Ų | chempirical lib | |
| LogP | 2.3639 | RDKit |
| Molar Refractivity | 69.02180000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8462 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 254.163042564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 254.33 g/mol. Edit any field — others recompute live.
