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Molecule
Ethyl 4-Amino-1-Piperidinecarboxylate
CAS: 58859-46-4 · C8H16N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58859-46-4
- Molecular Formula
- C8H16N2O2
- Molecular Mass
- 172.23 g/mol
Identifiers
CAS Registry Number
58859-46-4
SMILES
CCOC(=O)N1CCC(N)CC1
InChI Key
GQQQULCEHJQUJT-UHFFFAOYSA-N
InChI
InChI=1S/C8H16N2O2/c1-2-12-8(11)10-5-3-7(9)4-6-10/h7H,2-6,9H2,1H3
Names and Synonyms
- Ethyl 4-Amino-1-Piperidinecarboxylate Common Name
- 1-Piperidinecarboxylic acid, 4-amino-, ethyl ester Synonym
- Ethyl 4-amino-1-piperidinecarboxylate Synonym
- 4-Amino-1-(ethoxycarbonyl)piperidine Synonym
- 1-Carbethoxy-4-aminopiperidine Synonym
- 1-(Ethoxycarbonyl)-4-aminopiperidine Synonym
- [1-(Ethoxycarbonyl)piperidin-4-yl]amine Synonym
- 4-Aminopiperidine-1-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.23 g/mol | CAS Common Chemistry |
| 172.22799999999998 g/mol | RDKit | |
| 172.228 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 |
| 55.33 Ų | chempirical lib | |
| LogP | 0.566 | RDKit |
| Molar Refractivity | 45.80440000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 172.121177752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 172.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16N2O2.
