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Molecule
Ethyl 4-Cyano-1-(Phenylmethyl)-4-Piperidinecarboxylate
CAS: 123730-67-6 · C16H20N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123730-67-6
- Molecular Formula
- C16H20N2O2
- Molecular Mass
- 272.35 g/mol
Identifiers
CAS Registry Number
123730-67-6
SMILES
CCOC(=O)C1(C#N)CCN(Cc2ccccc2)CC1
InChI Key
FPMGPVRBKDTWFD-UHFFFAOYSA-N
InChI
InChI=1S/C16H20N2O2/c1-2-20-15(19)16(13-17)8-10-18(11-9-16)12-14-6-4-3-5-7-14/h3-7H,2,8-12H2,1H3
Names and Synonyms
- Ethyl 4-Cyano-1-(Phenylmethyl)-4-Piperidinecarboxylate Common Name
- 4-Piperidinecarboxylic acid, 4-cyano-1-(phenylmethyl)-, ethyl ester Synonym
- Ethyl 4-cyano-1-(phenylmethyl)-4-piperidinecarboxylate Synonym
- 1-Benzyl-4-cyano-4-piperidinecarboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.35 g/mol | CAS Common Chemistry |
| 272.34800000000007 g/mol | RDKit | |
| 272.348 g/mol | RDKit | |
| Canonical SMILES | N#CC1(C(=O)OCC)CCN(CC=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2O2/c1-2-20-15(19)16(13-17)8-10-18(11-9-16)12-14-6-4-3-5-7-14/h3-7H,2,8-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FPMGPVRBKDTWFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 4-cyano-1-(phenylmethyl)-4-piperidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.330000000000005 Ų | RDKit |
| 53.33 Ų | RDKit | |
| LogP | 2.355480000000001 | RDKit |
| 2.3555 | RDKit | |
| Molar Refractivity | 75.63200000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 272.15247788 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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20
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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 = 272.35 g/mol. Edit any field — others recompute live.
