tert-butyl 7-oxo-3-(trifluoromethyl)-6,8-dihydro-5H-1,6-naphthyridine-8-carboxylate

C14H15F3N2O3 — CID 59017436

IUPACtert-butyl 7-oxo-3-(trifluoromethyl)-6,8-dihydro-5H-1,6-naphthyridine-8-carboxylate
SMILESCC(C)(C)OC(=O)C1C(=O)NCc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C14H15F3N2O3/c1-13(2,3)22-12(21)9-10-7(5-19-11(9)20)4-8(6-18-10)14(15,16)17/h4,6,9H,5H2,1-3H3,(H,19,20)
InChIKeyFFYJWXKXBIVYDT-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.16
Rot. Bonds1

About tert-butyl 7-oxo-3-(trifluoromethyl)-6,8-dihydro-5H-1,6-naphthyridine-8-carboxylate

tert-butyl 7-oxo-3-(trifluoromethyl)-6,8-dihydro-5H-1,6-naphthyridine-8-carboxylate (PubChem CID 59017436) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is tert-butyl 7-oxo-3-(trifluoromethyl)-6,8-dihydro-5H-1,6-naphthyridine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-oxo-3-(trifluoromethyl)-6,8-dihydro-5H-1,6-naphthyridine-8-carboxylate
PubChem CID59017436
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Nametert-butyl 7-oxo-3-(trifluoromethyl)-6,8-dihydro-5H-1,6-naphthyridine-8-carboxylate
SMILESCC(C)(C)OC(=O)C1C(=O)NCc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C14H15F3N2O3/c1-13(2,3)22-12(21)9-10-7(5-19-11(9)20)4-8(6-18-10)14(15,16)17/h4,6,9H,5H2,1-3H3,(H,19,20)
InChIKeyFFYJWXKXBIVYDT-UHFFFAOYSA-N
XLogP2.16
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-oxo-3-(trifluoromethyl)-6,8-dihydro-5H-1,6-naphthyridine-8-carboxylate?
The IUPAC name of tert-butyl 7-oxo-3-(trifluoromethyl)-6,8-dihydro-5H-1,6-naphthyridine-8-carboxylate (CID 59017436) is tert-butyl 7-oxo-3-(trifluoromethyl)-6,8-dihydro-5H-1,6-naphthyridine-8-carboxylate.
What is the SMILES notation for tert-butyl 7-oxo-3-(trifluoromethyl)-6,8-dihydro-5H-1,6-naphthyridine-8-carboxylate?
The canonical SMILES for tert-butyl 7-oxo-3-(trifluoromethyl)-6,8-dihydro-5H-1,6-naphthyridine-8-carboxylate is CC(C)(C)OC(=O)C1C(=O)NCc2cc(C(F)(F)F)cnc21.
What is the InChIKey of tert-butyl 7-oxo-3-(trifluoromethyl)-6,8-dihydro-5H-1,6-naphthyridine-8-carboxylate?
The InChIKey is FFYJWXKXBIVYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-13(2,3)22-12(21)9-10-7(5-19-11(9)20)4-8(6-18-10)14(15,16)17/h4,6,9H,5H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl 7-oxo-3-(trifluoromethyl)-6,8-dihydro-5H-1,6-naphthyridine-8-carboxylate?
tert-butyl 7-oxo-3-(trifluoromethyl)-6,8-dihydro-5H-1,6-naphthyridine-8-carboxylate has a molecular weight of 316.28 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-oxo-3-(trifluoromethyl)-6,8-dihydro-5H-1,6-naphthyridine-8-carboxylate is sourced from PubChem (CID 59017436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).