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2′,6′-Pipecoloxylidide, (+)-
CAS: 27262-40-4 | C14H20N2O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
27262-40-4
Molecular Formula:
C14H20N2O
Molecular Mass:
232.33 g/mol
Names and Synonyms:
2′,6′-Pipecoloxylidide, (+)-
2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-, (2S)-
2′,6′-Pipecoloxylidide, (+)-
2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-, (S)-
(2S)-N-(2,6-Dimethylphenyl)-2-piperidinecarboxamide
L-Pipecolic acid 2,6-xylidide
(S)-N-(2,6-Dimethylphenyl)-2-piperidinecarboxamide
(2S)-N-(2,6-Dimethylphenyl)piperidine-2-carboxamide
2-Piperidinecarboxamide N-(2,6-dimethylphenyl)-, (2S)-
Identifiers:
SMILES:
Cc1cccc(C)c1N=C(O)[C@@H]1CCCCN1
InChI:
InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1
Key Properties
Melting Point
129-130 °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 | 232.33 g/mol | CAS Common Chemistry |
| 232.32699999999997 g/mol | RDKit | |
| 232.15756326 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C(=CC=CC1C)C)C2NCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SILRCGDPZGQJOQ-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 129-130 °C | CAS Common Chemistry |
| Name | 2′,6′-Pipecoloxylidide, (+)- | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
| LogP | 3.0335400000000012 | RDKit |
| Molar Refractivity | 71.28150000000004 | RDKit |
