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1-Piperidinecarboxylic Acid, 4-Hydroxy-, Phenylmethyl Ester
CAS: 95798-23-5 | C13H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95798-23-5
Molecular Formula:
C13H17NO3
Molecular Mass:
235.28 g/mol
Names and Synonyms:
1-Piperidinecarboxylic Acid, 4-Hydroxy-, Phenylmethyl Ester
1-Piperidinecarboxylic acid, 4-hydroxy-, phenylmethyl ester
N-(Benzyloxycarbonyl)piperidin-4-ol
N-(Benzyloxycarbonyl)-4-hydroxypiperidine
1-(Benzyloxycarbonyl)-4-hydroxypiperidine
1-(Benzyloxycarbonyl)-4-piperidinol
Benzyl 4-hydroxy-1-piperidinecarboxylate
4-Hydroxypiperidine-1-carboxylic acid benzyl ester
Phenylmethyl 4-hydroxy-1-piperidinecarboxylate
4-Hydroxy-1-(benzyloxycarbonyl)piperidine
N-Cbz-piperidin-4-ol
Identifiers:
SMILES:
O=C(OCc1ccccc1)N1CCC(O)CC1
InChI:
InChI=1S/C13H17NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2
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 | 235.28 g/mol | CAS Common Chemistry |
| 235.28299999999993 g/mol | RDKit | |
| 235.120843404 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CCC(O)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JKIUUDJOCYHIGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Piperidinecarboxylic acid, 4-hydroxy-, phenylmethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| LogP | 1.7799 | RDKit |
| Molar Refractivity | 63.440800000000046 | RDKit |
