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Molecule
2′,6′-Pipecoloxylidide, (+)-
CAS: 27262-40-4 · C14H20N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 27262-40-4
- Molecular Formula
- C14H20N2O
- Molecular Mass
- 232.33 g/mol
Identifiers
CAS Registry Number
27262-40-4
SMILES
Cc1cccc(C)c1N=C(O)[C@@H]1CCCCN1
InChI Key
SILRCGDPZGQJOQ-LBPRGKRZSA-N
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
Names and Synonyms
- 2′,6′-Pipecoloxylidide, (+)- Systematic Name
- 2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-, (2S)- Synonym
- 2′,6′-Pipecoloxylidide, (+)- Synonym
- 2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-, (S)- Synonym
- (2S)-N-(2,6-Dimethylphenyl)-2-piperidinecarboxamide Synonym
- L-Pipecolic acid 2,6-xylidide Synonym
- (S)-N-(2,6-Dimethylphenyl)-2-piperidinecarboxamide Synonym
- (2S)-N-(2,6-Dimethylphenyl)piperidine-2-carboxamide Synonym
- 2-Piperidinecarboxamide N-(2,6-dimethylphenyl)-, (2S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.33 g/mol | CAS Common Chemistry |
| 232.32699999999997 g/mol | RDKit | |
| 232.327 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 |
| 44.62 Ų | RDKit | |
| LogP | 3.0335400000000012 | RDKit |
| 3.0335 | RDKit | |
| 2.84 | chempirical lib | |
| Molar Refractivity | 71.28150000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 232.15756326 g/mol | RDKit |
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 |
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200 ppm
180
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40
20
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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.
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MW = 232.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20N2O.
