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Molecule
1-Piperidinecarboxylic Acid, 4-Hydroxy-, Ethyl Ester
CAS: 65214-82-6 · C8H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65214-82-6
- Molecular Formula
- C8H15NO3
- Molecular Mass
- 173.21 g/mol
Identifiers
CAS Registry Number
65214-82-6
SMILES
CCOC(=O)N1CCC(O)CC1
InChI Key
QABJNOSERNVHDY-UHFFFAOYSA-N
InChI
InChI=1S/C8H15NO3/c1-2-12-8(11)9-5-3-7(10)4-6-9/h7,10H,2-6H2,1H3
Names and Synonyms
- 1-Piperidinecarboxylic Acid, 4-Hydroxy-, Ethyl Ester Synonym
- 1-Piperidinecarboxylic acid, 4-hydroxy-, ethyl ester Synonym
- Ethyl 4-hydroxy-1-piperidinecarboxylate Synonym
- NSC 71891 Synonym
- 4-Oxypiperidine-1-carboxylic acid ethyl ester Synonym
- 1-(Ethoxycarbonyl)piperidin-4-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.21 g/mol | CAS Common Chemistry |
| 173.212 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1166 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)N1CCC(O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO3/c1-2-12-8(11)9-5-3-7(10)4-6-9/h7,10H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QABJNOSERNVHDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Piperidinecarboxylic acid, 4-hydroxy-, ethyl ester | 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 | 49.769999999999996 Ų | RDKit |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | 0.5995999999999999 | RDKit |
| 0.5996 | RDKit | |
| Molar Refractivity | 43.83580000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 173.10519334 g/mol | RDKit |
| Boiling Point | 120-130 °C @ 0.098 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 173.21 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO3.
