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Phenylmethyl 3-Amino-1-Piperidinecarboxylate
CAS: 711002-74-3 | C13H18N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
711002-74-3
Molecular Formula:
C13H18N2O2
Molecular Mass:
234.30 g/mol
Names and Synonyms:
Phenylmethyl 3-Amino-1-Piperidinecarboxylate
1-Piperidinecarboxylic acid, 3-amino-, phenylmethyl ester
Phenylmethyl 3-amino-1-piperidinecarboxylate
Benzyl 3-aminopiperidine-1-carboxylate
3-Amino-1-(benzyloxycarbonyl)piperidine
3-Aminopiperidine-1-carboxylic acid benzyl ester
1-Benzyloxycarbonyl-3-aminopiperidine
1-N-Cbz-3-aminopiperidine
(RS)-benzyl 3-aminopiperidine-1-carboxylate
Identifiers:
SMILES:
NC1CCCN(C(=O)OCc2ccccc2)C1
InChI:
InChI=1S/C13H18N2O2/c14-12-7-4-8-15(9-12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,14H2
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 | 234.30 g/mol | CAS Common Chemistry |
| 234.299 g/mol | RDKit | |
| 234.136827816 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CCCC(N)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H18N2O2/c14-12-7-4-8-15(9-12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PBFBPDLWODIXHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenylmethyl 3-amino-1-piperidinecarboxylate | 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 | 55.56 Ų | RDKit |
| LogP | 1.7463000000000002 | RDKit |
| Molar Refractivity | 65.40940000000003 | RDKit |
