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Molecule
2-Piperidineacetic Acid, Α-Phenyl-
CAS: 19395-41-6 · C13H17NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19395-41-6
- Molecular Formula
- C13H17NO2
- Molecular Mass
- 219.28 g/mol
Identifiers
CAS Registry Number
19395-41-6
SMILES
O=C(O)C(c1ccccc1)C1CCCCN1
InChI Key
INGSNVSERUZOAK-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
Names and Synonyms
- 2-Piperidineacetic Acid, Α-Phenyl- Systematic Name
- 2-Piperidineacetic acid, α-phenyl- Synonym
- α-Phenyl-2-piperidineacetic acid Synonym
- Ritalinic acid Synonym
- Rilatinic acid Synonym
- 2-Phenyl-2-(piperidin-2-yl)acetic acid Synonym
- 2-Phenyl-2-piperidin-2-ylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.28 g/mol | CAS Common Chemistry |
| 219.28399999999996 g/mol | RDKit | |
| 219.284 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C=1C=CC=CC1)C2NCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=INGSNVSERUZOAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 248 °C (decomp) | CAS Common Chemistry |
| Name | 2-Piperidineacetic acid, α-phenyl- | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 1.9969 | RDKit |
| Molar Refractivity | 62.46050000000004 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
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 219.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO2.
