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Molecule
1-(1,1-Dimethylethyl) 4-Ethyl 3-Oxo-1,4-Piperidinedicarboxylate
CAS: 71233-25-5 · C13H21NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 71233-25-5
- Molecular Formula
- C13H21NO5
- Molecular Mass
- 271.31 g/mol
Identifiers
CAS Registry Number
71233-25-5
SMILES
CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1=O
InChI Key
WCTXJAXKORIYNA-UHFFFAOYSA-N
InChI
InChI=1S/C13H21NO5/c1-5-18-11(16)9-6-7-14(8-10(9)15)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3
Names and Synonyms
- 1-(1,1-Dimethylethyl) 4-Ethyl 3-Oxo-1,4-Piperidinedicarboxylate Synonym
- 1,4-Piperidinedicarboxylic acid, 3-oxo-, 1-(1,1-dimethylethyl) 4-ethyl ester Synonym
- 1-(1,1-Dimethylethyl) 4-ethyl 3-oxo-1,4-piperidinedicarboxylate Synonym
- 1-tert-Butyl 4-ethyl 3-oxo-1,4-piperidinedicarboxylate Synonym
- 1-(tert-Butoxycarbonyl)-3-Oxopiperidine-4-carboxylic acid ethyl ester Synonym
- 3-Oxopiperidine-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl ester Synonym
- 1-O-tert-Butyl 4-O-ethyl 3-oxopiperidine-1,4-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.31 g/mol | CAS Common Chemistry |
| 271.31299999999993 g/mol | RDKit | |
| 271.313 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(=O)C(C(=O)OCC)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H21NO5/c1-5-18-11(16)9-6-7-14(8-10(9)15)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WCTXJAXKORIYNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 4-ethyl 3-oxo-1,4-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 |
| 72.68 Ų | chempirical lib | |
| LogP | 1.3755999999999997 | RDKit |
| 1.3756 | RDKit | |
| Molar Refractivity | 67.55400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 271.14197277200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 271.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H21NO5.
