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Tert-Butyl 2-Methyl-4-Oxopiperidine-1-Carboxylate
CAS: 190906-92-4 | C11H19NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
190906-92-4
Molecular Formula:
C11H19NO3
Molecular Mass:
213.28 g/mol
Names and Synonyms:
Tert-Butyl 2-Methyl-4-Oxopiperidine-1-Carboxylate
1-Piperidinecarboxylic acid, 2-methyl-4-oxo-, 1,1-dimethylethyl ester
1-tert-Butoxycarbonyl-2-methyl-4-piperidone
2-Methyl-4-oxo-1-piperidinecarboxylic acid 1,1-dimethylethyl ester
2-Methyl-4-oxopiperidine-1-carboxylic acid tert-butyl ester
1-(tert-Butoxycarbonyl)-2-methylpiperidin-4-one
tert-Butyl 2-methyl-4-oxopiperidine-1-carboxylate
1,1-Dimethylethyl 2-methyl-4-oxo-1-piperidinecarboxylate
1-Boc-2-methyl-4-piperidinone
Identifiers:
SMILES:
CC1CC(=O)CCN1C(=O)OC(C)(C)C
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.28 g/mol | CAS Common Chemistry |
| 213.277 g/mol | RDKit | |
| 213.136493468 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 |
| LogP | 1.9749 | RDKit |
| Molar Refractivity | 56.643000000000036 | RDKit |
