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4-Piperidinecarboxylic Acid, 1-Methyl-, Methyl Ester
CAS: 1690-75-1 | C8H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1690-75-1
Molecular Formula:
C8H15NO2
Molecular Mass:
157.21 g/mol
Names and Synonyms:
4-Piperidinecarboxylic Acid, 1-Methyl-, Methyl Ester
4-Piperidinecarboxylic acid, 1-methyl-, methyl ester
Isonipecotic acid, 1-methyl-, methyl ester
Methyl N-methylisonipecotinate
Methyl 1-methylpiperidine-4-carboxylate
Identifiers:
SMILES:
COC(=O)C1CCN(C)CC1
InChI:
InChI=1S/C8H15NO2/c1-9-5-3-7(4-6-9)8(10)11-2/h7H,3-6H2,1-2H3
Key Properties
Boiling Point
78-80 °C @ Press: 8 Torr
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 | 157.21 g/mol | CAS Common Chemistry |
| 157.21299999999997 g/mol | RDKit | |
| 157.11027872 g/mol | RDKit | |
| Boiling Point | 78-80 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1CCN(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO2/c1-9-5-3-7(4-6-9)8(10)11-2/h7H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KYAOKPRJTMFBTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Piperidinecarboxylic acid, 1-methyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| LogP | 0.5011999999999996 | RDKit |
| Molar Refractivity | 42.23700000000001 | RDKit |
