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

C13H18F3NO4 — CID 10881414

IUPAC1-O-tert-butyl 6-O-methyl 6-(trifluoromethyl)-2,5-dihydropyridine-1,6-dicarboxylate
SMILESCOC(=O)C1(C(F)(F)F)CC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H18F3NO4/c1-11(2,3)21-10(19)17-8-6-5-7-12(17,9(18)20-4)13(14,15)16/h5-6H,7-8H2,1-4H3
InChIKeyGPPFYLTXEBQATQ-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.66
Rot. Bonds1

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

1-O-tert-butyl 6-O-methyl 6-(trifluoromethyl)-2,5-dihydropyridine-1,6-dicarboxylate (PubChem CID 10881414) has the molecular formula C13H18F3NO4 and a molecular weight of 309.28 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl 6-(trifluoromethyl)-2,5-dihydropyridine-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl 6-(trifluoromethyl)-2,5-dihydropyridine-1,6-dicarboxylate
PubChem CID10881414
Molecular FormulaC13H18F3NO4
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC Name1-O-tert-butyl 6-O-methyl 6-(trifluoromethyl)-2,5-dihydropyridine-1,6-dicarboxylate
SMILESCOC(=O)C1(C(F)(F)F)CC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H18F3NO4/c1-11(2,3)21-10(19)17-8-6-5-7-12(17,9(18)20-4)13(14,15)16/h5-6H,7-8H2,1-4H3
InChIKeyGPPFYLTXEBQATQ-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
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-methyl 6-(trifluoromethyl)-2,5-dihydropyridine-1,6-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl 6-(trifluoromethyl)-2,5-dihydropyridine-1,6-dicarboxylate (CID 10881414) is 1-O-tert-butyl 6-O-methyl 6-(trifluoromethyl)-2,5-dihydropyridine-1,6-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl 6-(trifluoromethyl)-2,5-dihydropyridine-1,6-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl 6-(trifluoromethyl)-2,5-dihydropyridine-1,6-dicarboxylate is COC(=O)C1(C(F)(F)F)CC=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl 6-(trifluoromethyl)-2,5-dihydropyridine-1,6-dicarboxylate?
The InChIKey is GPPFYLTXEBQATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO4/c1-11(2,3)21-10(19)17-8-6-5-7-12(17,9(18)20-4)13(14,15)16/h5-6H,7-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 6-O-methyl 6-(trifluoromethyl)-2,5-dihydropyridine-1,6-dicarboxylate?
1-O-tert-butyl 6-O-methyl 6-(trifluoromethyl)-2,5-dihydropyridine-1,6-dicarboxylate has a molecular weight of 309.28 g/mol, XLogP of 2.66, 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-methyl 6-(trifluoromethyl)-2,5-dihydropyridine-1,6-dicarboxylate is sourced from PubChem (CID 10881414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).