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Molecule
(-)-Ethyl Nipecotate
CAS: 25137-01-3 · C8H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25137-01-3
- Molecular Formula
- C8H15NO2
- Molecular Mass
- 157.21 g/mol
Identifiers
CAS Registry Number
25137-01-3
SMILES
CCOC(=O)[C@@H]1CCCNC1
InChI Key
XIWBSOUNZWSFKU-SSDOTTSWSA-N
InChI
InChI=1S/C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3/t7-/m1/s1
Names and Synonyms
- (-)-Ethyl Nipecotate Common Name
- 3-Piperidinecarboxylic acid, ethyl ester, (3R)- Synonym
- Nipecotic acid, ethyl ester, (R)-(-)- Synonym
- 3-Piperidinecarboxylic acid, ethyl ester, (R)- Synonym
- (R)-Ethyl nipecotate Synonym
- (-)-Nipecotic acid ethyl ester Synonym
- (-)-Ethyl nipecotate Synonym
- (R)-(-)-Nipecotic acid ethyl ester Synonym
- (R)-3-Piperidinecarboxylic acid ethyl ester Synonym
- Ethyl (R)-3-piperidinecarboxylate Synonym
- (R)-Nipecotic acid ethyl ester Synonym
- (R)-Piperidine-3-carboxylic acid ethyl ester Synonym
- (3R)-3-Piperidinecarboxylic acid ethyl ester Synonym
- Ethyl (3R)-piperidinecarboxylate Synonym
- Ethyl (R)-nipecotate Synonym
- (R)-Ethyl piperidine-3-carboxylate Synonym
- 3-Piperidinecarboxylic acid ethyl ester (3R)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.21 g/mol | CAS Common Chemistry |
| 157.213 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1CNCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XIWBSOUNZWSFKU-SSDOTTSWSA-N | CAS Common Chemistry |
| Name | (-)-Ethyl nipecotate | 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 | 0.5490999999999999 | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
