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1-(1,1-Dimethylethyl) 3-Ethyl 4-Oxo-1,3-Piperidinedicarboxylate
CAS: 98977-34-5 | C13H21NO5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
98977-34-5
Molecular Formula:
C13H21NO5
Molecular Mass:
271.31 g/mol
Names and Synonyms:
1-(1,1-Dimethylethyl) 3-Ethyl 4-Oxo-1,3-Piperidinedicarboxylate
1,3-Piperidinedicarboxylic acid, 4-oxo-, 1-(1,1-dimethylethyl) 3-ethyl ester
1-(1,1-Dimethylethyl) 3-ethyl 4-oxo-1,3-piperidinedicarboxylate
Ethyl N-tert-butoxycarbonyl-4-oxo-3-piperidinecarboxylate
1-tert-Butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate
4-Oxopiperidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester
1-tert-Butoxycarbonyl-3-(ethoxycarbonyl)piperidin-4-one
1-O-tert-Butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate
Identifiers:
SMILES:
CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O
InChI:
InChI=1S/C13H21NO5/c1-5-18-11(16)9-8-14(7-6-10(9)15)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3
Key Properties
Melting Point
64-65 °C @ Solvent: Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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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 | 271.31 g/mol | CAS Common Chemistry |
| 271.31299999999993 g/mol | RDKit | |
| 271.14197277200003 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC(=O)C(C(=O)OCC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H21NO5/c1-5-18-11(16)9-8-14(7-6-10(9)15)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ABBVAMUCDQETDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-65 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 3-ethyl 4-oxo-1,3-piperidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.91 Ų | RDKit |
| LogP | 1.3755999999999997 | RDKit |
| Molar Refractivity | 67.55400000000003 | RDKit |
