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Molecule
Ethyl 1-(Phenylmethyl)-4-Piperidinecarboxylate
CAS: 24228-40-8 · C15H21NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24228-40-8
- Molecular Formula
- C15H21NO2
- Molecular Mass
- 247.34 g/mol
Identifiers
CAS Registry Number
24228-40-8
SMILES
CCOC(=O)C1CCN(Cc2ccccc2)CC1
InChI Key
ASQCOPJFYLJCGD-UHFFFAOYSA-N
InChI
InChI=1S/C15H21NO2/c1-2-18-15(17)14-8-10-16(11-9-14)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
Names and Synonyms
- Ethyl 1-(Phenylmethyl)-4-Piperidinecarboxylate Synonym
- 4-Piperidinecarboxylic acid, 1-(phenylmethyl)-, ethyl ester Synonym
- Isonipecotic acid, 1-benzyl-, ethyl ester Synonym
- Ethyl 1-(phenylmethyl)-4-piperidinecarboxylate Synonym
- Ethyl 1-benzylpiperidine-4-carboxylate Synonym
- Ethyl 1-benzylisonipecotate Synonym
- Ethyl N-benzylisonipecotate Synonym
- 1-Benzyl-4-carboethoxypiperidine Synonym
- Ethyl N-benzylisonipecotinate Synonym
- 1-(Phenylmethyl)piperidine-4-carboxylic acid ethyl ester Synonym
- 1-Benzyl-piperidine-4-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.34 g/mol | CAS Common Chemistry |
| 247.33799999999997 g/mol | RDKit | |
| 247.338 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1CCN(CC=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H21NO2/c1-2-18-15(17)14-8-10-16(11-9-14)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ASQCOPJFYLJCGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 1-(phenylmethyl)-4-piperidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 2.4617000000000004 | RDKit |
| 2.4617 | RDKit | |
| Molar Refractivity | 71.07600000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 247.157228912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 247.34 g/mol. Edit any field — others recompute live.
