Back to Search
Molecule
(+)-Ethyl Nipecotate
CAS: 37675-18-6 · C8H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 37675-18-6
- Molecular Formula
- C8H15NO2
- Molecular Mass
- 157.21 g/mol
Identifiers
CAS Registry Number
37675-18-6
SMILES
CCOC(=O)[C@H]1CCCNC1
InChI Key
XIWBSOUNZWSFKU-ZETCQYMHSA-N
InChI
InChI=1S/C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3/t7-/m0/s1
Names and Synonyms
- (+)-Ethyl Nipecotate Synonym
- 3-Piperidinecarboxylic acid, ethyl ester, (3S)- Synonym
- 3-Piperidinecarboxylic acid, ethyl ester, (S)- Synonym
- (S)-Ethyl nipecotate Synonym
- (+)-Ethyl nipecotate Synonym
- Ethyl (S)-3-piperidinecarboxylate Synonym
- (S)-(+)-Ethyl nipecotate Synonym
- Ethyl (3S)-piperidine-3-carboxylate Synonym
- Ethyl (3S)-3-piperidinecarboxylate Synonym
- (S)-(+)-Nipecotic acid ethyl ester Synonym
- 3-Piperidinecarboxylic acid ethyl ester (3S)- 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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XIWBSOUNZWSFKU-ZETCQYMHSA-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...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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
Convert
Quick conversion
MW = 157.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO2.
