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Ethyl 4-Amino-1-Piperidinecarboxylate
CAS: 58859-46-4 | C8H16N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58859-46-4
Molecular Formula:
C8H16N2O2
Molecular Mass:
172.23 g/mol
Names and Synonyms:
Ethyl 4-Amino-1-Piperidinecarboxylate
1-Piperidinecarboxylic acid, 4-amino-, ethyl ester
Ethyl 4-amino-1-piperidinecarboxylate
4-Amino-1-(ethoxycarbonyl)piperidine
1-Carbethoxy-4-aminopiperidine
1-(Ethoxycarbonyl)-4-aminopiperidine
[1-(Ethoxycarbonyl)piperidin-4-yl]amine
4-Aminopiperidine-1-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)N1CCC(N)CC1
InChI:
InChI=1S/C8H16N2O2/c1-2-12-8(11)10-5-3-7(9)4-6-10/h7H,2-6,9H2,1H3
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 | 172.23 g/mol | CAS Common Chemistry |
| 172.22799999999998 g/mol | RDKit | |
| 172.121177752 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)N1CCC(N)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H16N2O2/c1-2-12-8(11)10-5-3-7(9)4-6-10/h7H,2-6,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GQQQULCEHJQUJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 4-amino-1-piperidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.56 Ų | RDKit |
| LogP | 0.566 | RDKit |
| Molar Refractivity | 45.80440000000002 | RDKit |
