1-O-tert-butyl 6-O-(trifluoromethyl) 6-methyl-2,5-dihydropyridine-1,6-dicarboxylate

C13H18F3NO4 — CID 146675992

IUPAC1-O-tert-butyl 6-O-(trifluoromethyl) 6-methyl-2,5-dihydropyridine-1,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC=CCC1(C)C(=O)OC(F)(F)F
InChIInChI=1S/C13H18F3NO4/c1-11(2,3)21-10(19)17-8-6-5-7-12(17,4)9(18)20-13(14,15)16/h5-6H,7-8H2,1-4H3
InChIKeyOZWUXOITRZYGFA-UHFFFAOYSA-N
MW309.28 g/mol
LogP3.01
Rot. Bonds1

About 1-O-tert-butyl 6-O-(trifluoromethyl) 6-methyl-2,5-dihydropyridine-1,6-dicarboxylate

1-O-tert-butyl 6-O-(trifluoromethyl) 6-methyl-2,5-dihydropyridine-1,6-dicarboxylate (PubChem CID 146675992) has the molecular formula C13H18F3NO4 and a molecular weight of 309.28 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-(trifluoromethyl) 6-methyl-2,5-dihydropyridine-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-(trifluoromethyl) 6-methyl-2,5-dihydropyridine-1,6-dicarboxylate
PubChem CID146675992
Molecular FormulaC13H18F3NO4
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC Name1-O-tert-butyl 6-O-(trifluoromethyl) 6-methyl-2,5-dihydropyridine-1,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC=CCC1(C)C(=O)OC(F)(F)F
InChIInChI=1S/C13H18F3NO4/c1-11(2,3)21-10(19)17-8-6-5-7-12(17,4)9(18)20-13(14,15)16/h5-6H,7-8H2,1-4H3
InChIKeyOZWUXOITRZYGFA-UHFFFAOYSA-N
XLogP3.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-(trifluoromethyl) 6-methyl-2,5-dihydropyridine-1,6-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 6-O-(trifluoromethyl) 6-methyl-2,5-dihydropyridine-1,6-dicarboxylate (CID 146675992) is 1-O-tert-butyl 6-O-(trifluoromethyl) 6-methyl-2,5-dihydropyridine-1,6-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 6-O-(trifluoromethyl) 6-methyl-2,5-dihydropyridine-1,6-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 6-O-(trifluoromethyl) 6-methyl-2,5-dihydropyridine-1,6-dicarboxylate is CC(C)(C)OC(=O)N1CC=CCC1(C)C(=O)OC(F)(F)F.
What is the InChIKey of 1-O-tert-butyl 6-O-(trifluoromethyl) 6-methyl-2,5-dihydropyridine-1,6-dicarboxylate?
The InChIKey is OZWUXOITRZYGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO4/c1-11(2,3)21-10(19)17-8-6-5-7-12(17,4)9(18)20-13(14,15)16/h5-6H,7-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 6-O-(trifluoromethyl) 6-methyl-2,5-dihydropyridine-1,6-dicarboxylate?
1-O-tert-butyl 6-O-(trifluoromethyl) 6-methyl-2,5-dihydropyridine-1,6-dicarboxylate has a molecular weight of 309.28 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-(trifluoromethyl) 6-methyl-2,5-dihydropyridine-1,6-dicarboxylate is sourced from PubChem (CID 146675992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).