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1-Acetyl-4-Piperidinecarboxylic Acid
CAS: 25503-90-6 | C8H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25503-90-6
Molecular Formula:
C8H13NO3
Molecular Mass:
171.20 g/mol
Names and Synonyms:
1-Acetyl-4-Piperidinecarboxylic Acid
4-Piperidinecarboxylic acid, 1-acetyl-
Isonipecotic acid, 1-acetyl-
1-Acetyl-4-piperidinecarboxylic acid
1-Acetylisonipecotic acid
N-Acetylisonipecotic acid
N-Acetylisonipecotinic acid
N-Acetylpiperidine-4-carboxylic acid
4-Acetylpiperidine-1-carboxylic acid
Identifiers:
SMILES:
CC(=O)N1CCC(C(=O)O)CC1
InChI:
InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12)
Key Properties
Melting Point
163-178 °C
CAS Common Chemistry
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 | 171.20 g/mol | CAS Common Chemistry |
| 171.19599999999997 g/mol | RDKit | |
| 171.089543276 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 |
| LogP | 0.32949999999999985 | RDKit |
| Molar Refractivity | 42.61380000000001 | RDKit |
