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Molecule
1-Acetyl-4-Piperidinecarboxylic Acid
CAS: 25503-90-6 · C8H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25503-90-6
- Molecular Formula
- C8H13NO3
- Molecular Mass
- 171.20 g/mol
Identifiers
CAS Registry Number
25503-90-6
SMILES
CC(=O)N1CCC(C(=O)O)CC1
InChI Key
WFCLWJHOKCQYOQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12)
Names and Synonyms
- 1-Acetyl-4-Piperidinecarboxylic Acid Synonym
- 4-Piperidinecarboxylic acid, 1-acetyl- Synonym
- Isonipecotic acid, 1-acetyl- Synonym
- 1-Acetyl-4-piperidinecarboxylic acid Synonym
- 1-Acetylisonipecotic acid Synonym
- N-Acetylisonipecotic acid Synonym
- N-Acetylisonipecotinic acid Synonym
- N-Acetylpiperidine-4-carboxylic acid Synonym
- 4-Acetylpiperidine-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.20 g/mol | CAS Common Chemistry |
| 171.19599999999997 g/mol | RDKit | |
| 171.196 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCN(C(=O)C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=WFCLWJHOKCQYOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-178 °C | CAS Common Chemistry |
| Name | 1-Acetyl-4-piperidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| 57.38 Ų | chempirical lib | |
| LogP | 0.32949999999999985 | RDKit |
| 0.3295 | RDKit | |
| Molar Refractivity | 42.61380000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 171.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 171.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H13NO3.
