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6-Oxo-2-Piperidinecarboxylic Acid
CAS: 3770-22-7 | C6H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3770-22-7
Molecular Formula:
C6H9NO3
Molecular Mass:
143.14 g/mol
Names and Synonyms:
6-Oxo-2-Piperidinecarboxylic Acid
2-Piperidinecarboxylic acid, 6-oxo-
Pipecolic acid, 6-oxo-
6-Oxo-2-piperidinecarboxylic acid
6-Oxopipecolic acid
Identifiers:
SMILES:
O=C(O)C1CCCC(O)=N1
InChI:
InChI=1S/C6H9NO3/c8-5-3-1-2-4(7-5)6(9)10/h4H,1-3H2,(H,7,8)(H,9,10)
Key Properties
Melting Point
178-179 °C @ Solvent: Water
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 | 143.14 g/mol | CAS Common Chemistry |
| 143.14200000000002 g/mol | RDKit | |
| 143.058243148 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(C(=O)O)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO3/c8-5-3-1-2-4(7-5)6(9)10/h4H,1-3H2,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=FZXCPFJMYOQZCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-179 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 6-Oxo-2-piperidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 0.5800000000000001 | RDKit |
| Molar Refractivity | 35.33859999999999 | RDKit |
