2-(1-tert-butyl-3,6-dihydro-2H-pyridin-5-yl)-1,3-oxazole-5-carbaldehyde

C13H18N2O2 — CID 142586374

IUPAC2-(1-tert-butyl-3,6-dihydro-2H-pyridin-5-yl)-1,3-oxazole-5-carbaldehyde
SMILESCC(C)(C)N1CCC=C(c2ncc(C=O)o2)C1
InChIInChI=1S/C13H18N2O2/c1-13(2,3)15-6-4-5-10(8-15)12-14-7-11(9-16)17-12/h5,7,9H,4,6,8H2,1-3H3
InChIKeyAFHIMOLYVGDOIE-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.37
Rot. Bonds2

About 2-(1-tert-butyl-3,6-dihydro-2H-pyridin-5-yl)-1,3-oxazole-5-carbaldehyde

2-(1-tert-butyl-3,6-dihydro-2H-pyridin-5-yl)-1,3-oxazole-5-carbaldehyde (PubChem CID 142586374) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(1-tert-butyl-3,6-dihydro-2H-pyridin-5-yl)-1,3-oxazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(1-tert-butyl-3,6-dihydro-2H-pyridin-5-yl)-1,3-oxazole-5-carbaldehyde
PubChem CID142586374
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-(1-tert-butyl-3,6-dihydro-2H-pyridin-5-yl)-1,3-oxazole-5-carbaldehyde
SMILESCC(C)(C)N1CCC=C(c2ncc(C=O)o2)C1
InChIInChI=1S/C13H18N2O2/c1-13(2,3)15-6-4-5-10(8-15)12-14-7-11(9-16)17-12/h5,7,9H,4,6,8H2,1-3H3
InChIKeyAFHIMOLYVGDOIE-UHFFFAOYSA-N
XLogP2.37
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyl-3,6-dihydro-2H-pyridin-5-yl)-1,3-oxazole-5-carbaldehyde?
The IUPAC name of 2-(1-tert-butyl-3,6-dihydro-2H-pyridin-5-yl)-1,3-oxazole-5-carbaldehyde (CID 142586374) is 2-(1-tert-butyl-3,6-dihydro-2H-pyridin-5-yl)-1,3-oxazole-5-carbaldehyde.
What is the SMILES notation for 2-(1-tert-butyl-3,6-dihydro-2H-pyridin-5-yl)-1,3-oxazole-5-carbaldehyde?
The canonical SMILES for 2-(1-tert-butyl-3,6-dihydro-2H-pyridin-5-yl)-1,3-oxazole-5-carbaldehyde is CC(C)(C)N1CCC=C(c2ncc(C=O)o2)C1.
What is the InChIKey of 2-(1-tert-butyl-3,6-dihydro-2H-pyridin-5-yl)-1,3-oxazole-5-carbaldehyde?
The InChIKey is AFHIMOLYVGDOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-13(2,3)15-6-4-5-10(8-15)12-14-7-11(9-16)17-12/h5,7,9H,4,6,8H2,1-3H3.
What are the key properties of 2-(1-tert-butyl-3,6-dihydro-2H-pyridin-5-yl)-1,3-oxazole-5-carbaldehyde?
2-(1-tert-butyl-3,6-dihydro-2H-pyridin-5-yl)-1,3-oxazole-5-carbaldehyde has a molecular weight of 234.30 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-3,6-dihydro-2H-pyridin-5-yl)-1,3-oxazole-5-carbaldehyde is sourced from PubChem (CID 142586374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).