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4-Formylpiperidine-1-Carboxylic Acid Benzyl Ester
CAS: 138163-08-3 | C14H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
138163-08-3
Molecular Formula:
C14H17NO3
Molecular Mass:
247.29 g/mol
Names and Synonyms:
4-Formylpiperidine-1-Carboxylic Acid Benzyl Ester
1-Piperidinecarboxylic acid, 4-formyl-, phenylmethyl ester
1-(Benzyloxycarbonyl)-4-piperidinecarboxaldehyde
N-(Benzyloxycarbonyl)-4-formylpiperidine
4-Formyl-N-Cbz-piperidine
Benzyl 4-formyl-1-piperidinecarboxylate
N-Benzyloxycarbonylpiperidine-4-carboxaldehyde
4-Formylpiperidine-1-carboxylic acid benzyl ester
1-Benzyloxycarbonyl-4-formylpiperidine
Phenylmethyl 4-formyl-1-piperidinecarboxylate
Identifiers:
SMILES:
O=CC1CCN(C(=O)OCc2ccccc2)CC1
InChI:
InChI=1S/C14H17NO3/c16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2
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 | 247.29 g/mol | CAS Common Chemistry |
| 247.29399999999998 g/mol | RDKit | |
| 247.120843404 g/mol | RDKit | |
| Canonical SMILES | O=CC1CCN(C(=O)OCC=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H17NO3/c16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJQMLJFHCKTCSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Formylpiperidine-1-carboxylic acid benzyl ester | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | 2.2341000000000006 | RDKit |
| Molar Refractivity | 66.98800000000004 | RDKit |
