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1-(Phenylmethyl)-4-Piperidinecarboxylic Acid
CAS: 10315-07-8 | C13H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10315-07-8
Molecular Formula:
C13H17NO2
Molecular Mass:
219.28 g/mol
Names and Synonyms:
1-(Phenylmethyl)-4-Piperidinecarboxylic Acid
4-Piperidinecarboxylic acid, 1-(phenylmethyl)-
Isonipecotic acid, 1-benzyl-
1-(Phenylmethyl)-4-piperidinecarboxylic acid
1-Benzyl-4-piperidinecarboxylic acid
N-Benzylpiperidine-4-carboxylic acid
N-Benzyl-isonipecotic acid
Identifiers:
SMILES:
O=C(O)C1CCN(Cc2ccccc2)CC1
InChI:
InChI=1S/C13H17NO2/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
Key Properties
Melting Point
169.0-170.5 °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 | 219.28 g/mol | CAS Common Chemistry |
| 219.28400000000002 g/mol | RDKit | |
| 219.125928784 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCN(CC=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO2/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ZMVSVQMWFTZSJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169.0-170.5 °C | CAS Common Chemistry |
| Name | 1-(Phenylmethyl)-4-piperidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.54 Ų | RDKit |
| LogP | 1.9832 | RDKit |
| Molar Refractivity | 62.078800000000044 | RDKit |
