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Benzyl 4-Oxo-1-Piperidinecarboxylate
CAS: 19099-93-5 | C13H15NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
19099-93-5
Molecular Formula:
C13H15NO3
Molecular Mass:
233.27 g/mol
Names and Synonyms:
Benzyl 4-Oxo-1-Piperidinecarboxylate
1-Piperidinecarboxylic acid, 4-oxo-, phenylmethyl ester
1-Piperidinecarboxylic acid, 4-oxo-, benzyl ester
N-Carbobenzyloxy-4-piperidone
N-(Carbobenzyloxy)-4-piperidinone
1-Carbobenzoxy-4-piperidone
N-(Benzyloxycarbonyl)-4-piperidone
1-Benzyloxycarbonyl-4-piperidone
1-(Benzyloxycarbonyl)-4-piperidinone
N-(Benzyloxycarbonyl)-4-oxopiperidine
Benzyl 4-oxo-1-piperidinecarboxylate
4-Oxopiperidine-1-carboxylic acid benzyl ester
1-Benzyloxycarbonyl-4-oxopiperidine
(N-Benzyloxycarbonyl)piperidin-4-one
4-Oxopiperidin-1-carboxylic acid benzyl ester
1-CBZ-4-piperidone
Phenylmethyl 4-oxo-1-piperidinecarboxylate
N-Cbz-4-piperidinone
Identifiers:
SMILES:
O=C1CCN(C(=O)OCc2ccccc2)CC1
InChI:
InChI=1S/C13H15NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2
Key Properties
Boiling Point
125-131 °C @ Press: 4 x 10-3 Torr
CAS Common Chemistry
Melting Point
37-38 °C
CAS Common Chemistry
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 | 233.27 g/mol | CAS Common Chemistry |
| 233.26699999999997 g/mol | RDKit | |
| 233.10519334 g/mol | RDKit | |
| Boiling Point | 125-131 °C @ Press: 4 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CCC(=O)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VZOVOHRDLOYBJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37-38 °C | CAS Common Chemistry |
| Name | Benzyl 4-oxo-1-piperidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | 1.9881000000000002 | RDKit |
| Molar Refractivity | 62.44100000000004 | RDKit |
