Back to Search
Molecule
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
Identifiers
CAS Registry Number
10315-07-8
SMILES
O=C(O)C1CCN(Cc2ccccc2)CC1
InChI Key
ZMVSVQMWFTZSJQ-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-(Phenylmethyl)-4-Piperidinecarboxylic Acid Synonym
- 4-Piperidinecarboxylic acid, 1-(phenylmethyl)- Synonym
- Isonipecotic acid, 1-benzyl- Synonym
- 1-(Phenylmethyl)-4-piperidinecarboxylic acid Synonym
- 1-Benzyl-4-piperidinecarboxylic acid Synonym
- N-Benzylpiperidine-4-carboxylic acid Synonym
- N-Benzyl-isonipecotic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.28 g/mol | CAS Common Chemistry |
| 219.28400000000002 g/mol | RDKit | |
| 219.284 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 |
| 40.31 Ų | chempirical lib | |
| LogP | 1.9832 | RDKit |
| Molar Refractivity | 62.078800000000044 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 219.125928784 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
Convert
Quick conversion
MW = 219.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO2.
