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4-Phenyl-4-Piperidinecarboxylic Acid
CAS: 3627-45-0 | C12H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3627-45-0
Molecular Formula:
C12H15NO2
Molecular Mass:
205.26 g/mol
Names and Synonyms:
4-Phenyl-4-Piperidinecarboxylic Acid
4-Piperidinecarboxylic acid, 4-phenyl-
Isonipecotic acid, 4-phenyl-
4-Phenyl-4-piperidinecarboxylic acid
Normeperidinic acid
Norpethidinic acid
N-Demethylmeperidinic acid
4-Carboxy-4-phenylpiperidine
Identifiers:
SMILES:
O=C(O)C1(c2ccccc2)CCNCC1
InChI:
InChI=1S/C12H15NO2/c14-11(15)12(6-8-13-9-7-12)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)
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 | 205.26 g/mol | CAS Common Chemistry |
| 205.25699999999995 g/mol | RDKit | |
| 205.11027872 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(C=2C=CC=CC2)CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO2/c14-11(15)12(6-8-13-9-7-12)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=DZZGGKPKWGPNJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Phenyl-4-piperidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 1.3923999999999999 | RDKit |
| Molar Refractivity | 57.85950000000003 | RDKit |
