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Molecule
2,6-Bis[(4S)-4,5-Dihydro-4-(1-Methylethyl)-2-Oxazolyl]Pyridine
CAS: 118949-61-4 · C17H23N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118949-61-4
- Molecular Formula
- C17H23N3O2
- Molecular Mass
- 301.39 g/mol
Identifiers
CAS Registry Number
118949-61-4
SMILES
CC(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)C)CO3)n2)=N1
InChI Key
CSGQGLBCAHGJDR-HUUCEWRRSA-N
InChI
InChI=1S/C17H23N3O2/c1-10(2)14-8-21-16(19-14)12-6-5-7-13(18-12)17-20-15(9-22-17)11(3)4/h5-7,10-11,14-15H,8-9H2,1-4H3/t14-,15-/m1/s1
Names and Synonyms
- 2,6-Bis[(4S)-4,5-Dihydro-4-(1-Methylethyl)-2-Oxazolyl]Pyridine Systematic Name
- Pyridine, 2,6-bis[(4S)-4,5-dihydro-4-(1-methylethyl)-2-oxazolyl]- Synonym
- Pyridine, 2,6-bis[4,5-dihydro-4-(1-methylethyl)-2-oxazolyl]-, [S-(R*,R*)]- Synonym
- 2,6-Bis[(4S)-4,5-dihydro-4-(1-methylethyl)-2-oxazolyl]pyridine Synonym
- 2,6-Bis[(4S)-4-isopropyl-2-oxazolin-2-yl]pyridine Synonym
- 2,6-Bis[(4S)-4-isopropyloxazolin-2-yl]pyridine Synonym
- 2,6-Bis[(4S)-(-)-isopropyl-2-oxazolin-2-yl]pyridine Synonym
- 2,6-Bis((S)-4-isopropyl-2-oxazolin-2-yl)pyridine Synonym
- 2,6-Bis[(4S)-isopropyl-2-oxazolin-2-yl]pyridine Synonym
- (S)-iPr-pybox Synonym
- 2,6-Bis[(4S)-4,5-dihydro-4-isopropyloxazol-2-yl]pyridine Synonym
- (S,S)-iPr-Pybox Synonym
- 2,6-Bis((4S)-4-isopropyl-4,5-dihydrooxazol-2-yl)pyridine Synonym
- 2,6-Bis(4-(S)-isopropyloxazolinyl)pyridine Synonym
- 2,6-Bis((S)-4-isopropyl-4,5-dihydrooxazol-2-yl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.39 g/mol | CAS Common Chemistry |
| 301.39000000000004 g/mol | RDKit | |
| Canonical SMILES | N1=C(C=CC=C1C2=NC(CO2)C(C)C)C3=NC(CO3)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H23N3O2/c1-10(2)14-8-21-16(19-14)12-6-5-7-13(18-12)17-20-15(9-22-17)11(3)4/h5-7,10-11,14-15H,8-9H2,1-4H3/t14-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CSGQGLBCAHGJDR-HUUCEWRRSA-N | CAS Common Chemistry |
| Melting Point | 151-154 °C | CAS Common Chemistry |
| Name | 2,6-Bis[(4S)-4,5-dihydro-4-(1-methylethyl)-2-oxazolyl]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.07 Ų | RDKit |
| 55.54 Ų | chempirical lib | |
| LogP | 2.684400000000001 | RDKit |
| 2.6844 | RDKit | |
| 2.87 | chempirical lib | |
| Molar Refractivity | 86.46700000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 301.17902697600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 301.39 g/mol. Edit any field — others recompute live.
