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Molecule
Tert-Butyl 2-Methyl-4-Oxopiperidine-1-Carboxylate
CAS: 190906-92-4 · C11H19NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 190906-92-4
- Molecular Formula
- C11H19NO3
- Molecular Mass
- 213.28 g/mol
Identifiers
CAS Registry Number
190906-92-4
SMILES
CC1CC(=O)CCN1C(=O)OC(C)(C)C
InChI Key
HQMYWQCBINPHBB-UHFFFAOYSA-N
InChI
InChI=1S/C11H19NO3/c1-8-7-9(13)5-6-12(8)10(14)15-11(2,3)4/h8H,5-7H2,1-4H3
Names and Synonyms
- Tert-Butyl 2-Methyl-4-Oxopiperidine-1-Carboxylate Common Name
- 1-Piperidinecarboxylic acid, 2-methyl-4-oxo-, 1,1-dimethylethyl ester Synonym
- 1-tert-Butoxycarbonyl-2-methyl-4-piperidone Synonym
- 2-Methyl-4-oxo-1-piperidinecarboxylic acid 1,1-dimethylethyl ester Synonym
- 2-Methyl-4-oxopiperidine-1-carboxylic acid tert-butyl ester Synonym
- 1-(tert-Butoxycarbonyl)-2-methylpiperidin-4-one Synonym
- tert-Butyl 2-methyl-4-oxopiperidine-1-carboxylate Synonym
- 1,1-Dimethylethyl 2-methyl-4-oxo-1-piperidinecarboxylate Synonym
- 1-Boc-2-methyl-4-piperidinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.28 g/mol | CAS Common Chemistry |
| 213.277 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC(=O)CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO3/c1-8-7-9(13)5-6-12(8)10(14)15-11(2,3)4/h8H,5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HQMYWQCBINPHBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyl 2-methyl-4-oxopiperidine-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 |
| 46.38 Ų | chempirical lib | |
| LogP | 1.9749 | RDKit |
| Molar Refractivity | 56.643000000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 213.136493468 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 = 213.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H19NO3.
