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Molecule
1-Piperidinecarboxylic Acid, 4-(Methylamino)-, Ethyl Ester
CAS: 73733-69-4 · C9H18N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73733-69-4
- Molecular Formula
- C9H18N2O2
- Molecular Mass
- 186.26 g/mol
Identifiers
CAS Registry Number
73733-69-4
SMILES
CCOC(=O)N1CCC(NC)CC1
InChI Key
QKPLFXBOWHKIQH-UHFFFAOYSA-N
InChI
InChI=1S/C9H18N2O2/c1-3-13-9(12)11-6-4-8(10-2)5-7-11/h8,10H,3-7H2,1-2H3
Names and Synonyms
- 1-Piperidinecarboxylic Acid, 4-(Methylamino)-, Ethyl Ester Synonym
- 1-Piperidinecarboxylic acid, 4-(methylamino)-, ethyl ester Synonym
- Ethyl 4-(methylamino)-1-piperidinecarboxylate Synonym
- T 1405 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.26 g/mol | CAS Common Chemistry |
| 186.255 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)N1CCC(NC)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H18N2O2/c1-3-13-9(12)11-6-4-8(10-2)5-7-11/h8,10H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QKPLFXBOWHKIQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Piperidinecarboxylic acid, 4-(methylamino)-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| 41.34 Ų | chempirical lib | |
| LogP | 0.8267 | RDKit |
| Molar Refractivity | 50.67670000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 186.136827816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 186.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18N2O2.
