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3-Carbethoxy-2-Piperidone
CAS: 3731-16-6 | C8H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3731-16-6
Molecular Formula:
C8H13NO3
Molecular Mass:
171.20 g/mol
Names and Synonyms:
3-Carbethoxy-2-Piperidone
3-Piperidinecarboxylic acid, 2-oxo-, ethyl ester
Nipecotic acid, 2-oxo-, ethyl ester
Ethyl 2-oxonipecotate
3-(Ethoxycarbonyl)-2-piperidone
Ethyl 2-oxo-3-piperidinecarboxylate
3-Carbethoxy-2-piperidone
NSC 38545
2-Oxopiperidine-3-carboxylic acid ethyl ester
Ethyl 2-oxo-piperidine-3-carboxylate
Identifiers:
SMILES:
CCOC(=O)C1CCCN=C1O
InChI:
InChI=1S/C8H13NO3/c1-2-12-8(11)6-4-3-5-9-7(6)10/h6H,2-5H2,1H3,(H,9,10)
Key Properties
Boiling Point
205-215 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
75 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.20 g/mol | CAS Common Chemistry |
| 171.196 g/mol | RDKit | |
| 171.089543276 g/mol | RDKit | |
| Boiling Point | 205-215 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1C(=O)NCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NO3/c1-2-12-8(11)6-4-3-5-9-7(6)10/h6H,2-5H2,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=DUMNOWYWTAYLJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75 °C | CAS Common Chemistry |
| Name | 3-Carbethoxy-2-piperidone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 0.9159999999999999 | RDKit |
| Molar Refractivity | 44.28780000000002 | RDKit |
