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Molecule
Ethyl 1-[(1,1-Dimethylethoxy)Carbonyl]-4-Piperidineacetate
CAS: 135716-09-5 · C14H25NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 135716-09-5
- Molecular Formula
- C14H25NO4
- Molecular Mass
- 271.36 g/mol
Identifiers
CAS Registry Number
135716-09-5
SMILES
CCOC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1
InChI Key
PQEXLIRUMIRSAL-UHFFFAOYSA-N
InChI
InChI=1S/C14H25NO4/c1-5-18-12(16)10-11-6-8-15(9-7-11)13(17)19-14(2,3)4/h11H,5-10H2,1-4H3
Names and Synonyms
- Ethyl 1-[(1,1-Dimethylethoxy)Carbonyl]-4-Piperidineacetate Systematic Name
- 4-Piperidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, ethyl ester Synonym
- Ethyl 1-[(1,1-dimethylethoxy)carbonyl]-4-piperidineacetate Synonym
- 1-tert-Butoxycarbonyl-4-piperidineacetic acid ethyl ester Synonym
- 2-(1-tert-Butoxycarbonyl-4-piperidyl)acetic acid ethyl ester Synonym
- 4-((Ethoxycarbonyl)methyl)piperidine-1-carboxylic acid tert-butyl ester Synonym
- (1-(tert-Butoxycarbonyl)piperidin-4-yl)acetic acid ethyl ester Synonym
- tert-Butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.36 g/mol | CAS Common Chemistry |
| 271.357 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC(CC(=O)OCC)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H25NO4/c1-5-18-12(16)10-11-6-8-15(9-7-11)13(17)19-14(2,3)4/h11H,5-10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PQEXLIRUMIRSAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 1-[(1,1-dimethylethoxy)carbonyl]-4-piperidineacetate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| 55.61 Ų | chempirical lib | |
| LogP | 2.5867000000000004 | RDKit |
| 2.5867 | RDKit | |
| Molar Refractivity | 71.78100000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 271.17835828 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 = 271.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H25NO4.
