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Molecule
Ethyl Isonipecotate
CAS: 1126-09-6 · C8H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1126-09-6
- Molecular Formula
- C8H15NO2
- Molecular Mass
- 157.21 g/mol
Identifiers
CAS Registry Number
1126-09-6
SMILES
CCOC(=O)C1CCNCC1
InChI Key
RUJPPJYDHHAEEK-UHFFFAOYSA-N
InChI
InChI=1S/C8H15NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h7,9H,2-6H2,1H3
Names and Synonyms
- Ethyl Isonipecotate Common Name
- 4-Piperidinecarboxylic acid, ethyl ester Synonym
- Isonipecotic acid, ethyl ester Synonym
- Ethyl isonipecotate Synonym
- Ethyl 4-piperidinecarboxylate Synonym
- 4-(Ethoxycarbonyl)piperidine Synonym
- 4-Carboethoxypiperidine Synonym
- NSC 93792 Synonym
- Piperidin-4-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.21 g/mol | CAS Common Chemistry |
| 157.21299999999997 g/mol | RDKit | |
| 157.213 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h7,9H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RUJPPJYDHHAEEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl isonipecotate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 0.5490999999999997 | RDKit |
| 0.5491 | RDKit | |
| Molar Refractivity | 42.22670000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 157.11027872 g/mol | RDKit |
| Boiling Point | 74 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 157.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO2.
