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Molecule
1,1-Dimethylethyl 2,4-Dioxo-1,3,8-Triazaspiro[4.5]Decane-8-Carboxylate
CAS: 183673-70-3 · C12H19N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 183673-70-3
- Molecular Formula
- C12H19N3O4
- Molecular Mass
- 269.30 g/mol
Identifiers
CAS Registry Number
183673-70-3
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)N=C(O)N=C2O
InChI Key
DHJXKTPWDXJQEK-UHFFFAOYSA-N
InChI
InChI=1S/C12H19N3O4/c1-11(2,3)19-10(18)15-6-4-12(5-7-15)8(16)13-9(17)14-12/h4-7H2,1-3H3,(H2,13,14,16,17)
Names and Synonyms
- 1,1-Dimethylethyl 2,4-Dioxo-1,3,8-Triazaspiro[4.5]Decane-8-Carboxylate Systematic Name
- 1,3,8-Triazaspiro[4.5]decane-8-carboxylic acid, 2,4-dioxo-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate Synonym
- 2,4-Dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid tert-butyl ester Synonym
- 2,4-Dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid tert-butyl ester Synonym
- tert-Butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate Synonym
- 8-tert-Butoxycarbonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.30 g/mol | CAS Common Chemistry |
| 269.30099999999993 g/mol | RDKit | |
| 269.301 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C2(N1)CCN(C(=O)OC(C)(C)C)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H19N3O4/c1-11(2,3)19-10(18)15-6-4-12(5-7-15)8(16)13-9(17)14-12/h4-7H2,1-3H3,(H2,13,14,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=DHJXKTPWDXJQEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233-234 °C (decomp) | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.72 Ų | RDKit |
| 94.49 Ų | chempirical lib | |
| LogP | 1.6402 | RDKit |
| Molar Refractivity | 69.89960000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 269.137556088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 269.30 g/mol. Edit any field — others recompute live.
