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Phenylmethyl 3-(Hydroxymethyl)-1-Piperidinecarboxylate
CAS: 39945-51-2 | C14H19NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39945-51-2
Molecular Formula:
C14H19NO3
Molecular Mass:
249.31 g/mol
Names and Synonyms:
Phenylmethyl 3-(Hydroxymethyl)-1-Piperidinecarboxylate
1-Piperidinecarboxylic acid, 3-(hydroxymethyl)-, phenylmethyl ester
Phenylmethyl 3-(hydroxymethyl)-1-piperidinecarboxylate
1-Benzyloxycarbonyl-3-piperidinemethanol
3-Hydroxymethylpiperidine-1-carboxylic acid benzyl ester
Benzyl 3-(hydroxymethyl)piperidine-1-carboxylate
Identifiers:
SMILES:
O=C(OCc1ccccc1)N1CCCC(CO)C1
InChI:
InChI=1S/C14H19NO3/c16-10-13-7-4-8-15(9-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13,16H,4,7-11H2
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 | 249.31 g/mol | CAS Common Chemistry |
| 249.30999999999992 g/mol | RDKit | |
| 249.136493468 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CCCC(CO)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO3/c16-10-13-7-4-8-15(9-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13,16H,4,7-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XLWOOUZKMJBINO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenylmethyl 3-(hydroxymethyl)-1-piperidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| LogP | 2.0275 | RDKit |
| Molar Refractivity | 68.00980000000004 | RDKit |
