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Molecule
1,1-Dimethylethyl 2,6-Diazaspiro[3.3]Heptane-2-Carboxylate
CAS: 1041026-70-3 · C10H18N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1041026-70-3
- Molecular Formula
- C10H18N2O2
- Molecular Mass
- 198.27 g/mol
Identifiers
CAS Registry Number
1041026-70-3
SMILES
CC(C)(C)OC(=O)N1CC2(CNC2)C1
InChI Key
KVOUHLVOTMOJBS-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1-Dimethylethyl 2,6-Diazaspiro[3.3]Heptane-2-Carboxylate Systematic Name
- 2,6-Diazaspiro[3.3]heptane-2-carboxylic acid, 1,1-dimethylethyl ester Synonym
- 2,6-Diazaspiro[3.3]heptane-2-carboxylic acid tert-butyl ester Synonym
- tert-Butyl2,6-diazaspiro[3.3]heptan-2-carboxylate Synonym
- 1,1-Dimethylethyl 2,6-diazaspiro[3.3]heptane-2-carboxylate Synonym
- tert-Butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.27 g/mol | CAS Common Chemistry |
| 198.26599999999996 g/mol | RDKit | |
| 198.266 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 |
| 41.34 Ų | chempirical lib | |
| LogP | 0.8267 | RDKit |
| Molar Refractivity | 53.10970000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 198.136827816 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 = 198.27 g/mol. Edit any field — others recompute live.
