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Molecule
Pipecolic Acid
CAS: 535-75-1 · C6H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 535-75-1
- Molecular Formula
- C6H11NO2
- Molecular Mass
- 129.16 g/mol
Identifiers
CAS Registry Number
535-75-1
SMILES
O=C(O)C1CCCCN1
InChI Key
HXEACLLIILLPRG-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)
Names and Synonyms
- Pipecolic Acid Synonym
- 2-Piperidinecarboxylic acid Synonym
- Pipecolic acid Synonym
- Dihydrobaikiane Synonym
- Hexahydro-2-picolinic acid Synonym
- Homoproline Synonym
- Pipecolinic acid Synonym
- α-Pipecolinic acid Synonym
- Piperolinic acid Synonym
- 2-Carboxypiperidine Synonym
- DL-Pipecolic acid Synonym
- (±)-2-Piperidinecarboxylic acid Synonym
- DL-2-Piperidinecarboxylic acid Synonym
- (±)-Pipecolinic acid Synonym
- (±)-Pipecolic acid Synonym
- (RS)-2-Piperidinecarboxylic acid Synonym
- DL-Pipecolinic acid Synonym
- NSC 17125 Synonym
- 2-Pipecolinic acid Synonym
- 2-Piperidinylcarboxylic acid Synonym
- Piperidine-6-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.16 g/mol | CAS Common Chemistry |
| 129.15900000000002 g/mol | RDKit | |
| 129.159 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1NCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=HXEACLLIILLPRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 264 °C | CAS Common Chemistry |
| Name | Pipecolic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 0.21310000000000012 | RDKit |
| 0.2131 | RDKit | |
| Molar Refractivity | 33.27749999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 129.078978592 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
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MW = 129.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO2.
