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Molecule
1,1-Dimethylethyl 2-Oxa-7-Azaspiro[3.5]Nonane-7-Carboxylate
CAS: 240401-27-8 · C12H21NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 240401-27-8
- Molecular Formula
- C12H21NO3
- Molecular Mass
- 227.30 g/mol
Identifiers
CAS Registry Number
240401-27-8
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)COC2
InChI Key
YVHPBSHIEPPQDC-UHFFFAOYSA-N
InChI
InChI=1S/C12H21NO3/c1-11(2,3)16-10(14)13-6-4-12(5-7-13)8-15-9-12/h4-9H2,1-3H3
Names and Synonyms
- 1,1-Dimethylethyl 2-Oxa-7-Azaspiro[3.5]Nonane-7-Carboxylate Synonym
- 2-Oxa-7-azaspiro[3.5]nonane-7-carboxylic acid, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 2-oxa-7-azaspiro[3.5]nonane-7-carboxylate Synonym
- 2-Oxa-7-azaspiro[3.5]nonane-7-carboxylic acid tert-butyl ester Synonym
- tert-Butyl 2-oxa-7-azaspiro[3.5]nonan-7-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.30 g/mol | CAS Common Chemistry |
| 227.30399999999992 g/mol | RDKit | |
| 227.304 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC2(COC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H21NO3/c1-11(2,3)16-10(14)13-6-4-12(5-7-13)8-15-9-12/h4-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YVHPBSHIEPPQDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 2-oxa-7-azaspiro[3.5]nonane-7-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.769999999999996 Ų | RDKit |
| 38.77 Ų | RDKit | |
| 38.54 Ų | chempirical lib | |
| LogP | 2.0339 | RDKit |
| Molar Refractivity | 60.29300000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 227.152143532 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.
External Resources
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MW = 227.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H21NO3.
