tert-butyl 4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

C15H19F3N2O3 — CID 171808630

IUPACtert-butyl 4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCc1cc(=O)n(CC(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H19F3N2O3/c1-9-5-12(21)20(8-15(16,17)18)11-7-19(6-10(9)11)13(22)23-14(2,3)4/h5H,6-8H2,1-4H3
InChIKeyZTHXZKFBJOYLGL-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.97
Rot. Bonds1

About tert-butyl 4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl 4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 171808630) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID171808630
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Nametert-butyl 4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCc1cc(=O)n(CC(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H19F3N2O3/c1-9-5-12(21)20(8-15(16,17)18)11-7-19(6-10(9)11)13(22)23-14(2,3)4/h5H,6-8H2,1-4H3
InChIKeyZTHXZKFBJOYLGL-UHFFFAOYSA-N
XLogP2.97
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate with MolForge

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Related Compounds

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tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 171808630) is tert-butyl 4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is Cc1cc(=O)n(CC(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is ZTHXZKFBJOYLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-9-5-12(21)20(8-15(16,17)18)11-7-19(6-10(9)11)13(22)23-14(2,3)4/h5H,6-8H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl 4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 332.32 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 171808630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).