tert-butyl 4-[3-amino-6-(3-oxocyclopenten-1-yl)pyrazin-2-yl]-2-fluorobenzoate

C20H20FN3O3 — CID 118045740

IUPACtert-butyl 4-[3-amino-6-(3-oxocyclopenten-1-yl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2nc(C3=CC(=O)CC3)cnc2N)cc1F
InChIInChI=1S/C20H20FN3O3/c1-20(2,3)27-19(26)14-7-5-12(9-15(14)21)17-18(22)23-10-16(24-17)11-4-6-13(25)8-11/h5,7-10H,4,6H2,1-3H3,(H2,22,23)
InChIKeyXOHFZIKNCBYKBP-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl 4-[3-amino-6-(3-oxocyclopenten-1-yl)pyrazin-2-yl]-2-fluorobenzoate

tert-butyl 4-[3-amino-6-(3-oxocyclopenten-1-yl)pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 118045740) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-6-(3-oxocyclopenten-1-yl)pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-6-(3-oxocyclopenten-1-yl)pyrazin-2-yl]-2-fluorobenzoate
PubChem CID118045740
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Nametert-butyl 4-[3-amino-6-(3-oxocyclopenten-1-yl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2nc(C3=CC(=O)CC3)cnc2N)cc1F
InChIInChI=1S/C20H20FN3O3/c1-20(2,3)27-19(26)14-7-5-12(9-15(14)21)17-18(22)23-10-16(24-17)11-4-6-13(25)8-11/h5,7-10H,4,6H2,1-3H3,(H2,22,23)
InChIKeyXOHFZIKNCBYKBP-UHFFFAOYSA-N
XLogP3.57
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-6-(3-oxocyclopenten-1-yl)pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[3-amino-6-(3-oxocyclopenten-1-yl)pyrazin-2-yl]-2-fluorobenzoate (CID 118045740) is tert-butyl 4-[3-amino-6-(3-oxocyclopenten-1-yl)pyrazin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[3-amino-6-(3-oxocyclopenten-1-yl)pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[3-amino-6-(3-oxocyclopenten-1-yl)pyrazin-2-yl]-2-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(-c2nc(C3=CC(=O)CC3)cnc2N)cc1F.
What is the InChIKey of tert-butyl 4-[3-amino-6-(3-oxocyclopenten-1-yl)pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is XOHFZIKNCBYKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-20(2,3)27-19(26)14-7-5-12(9-15(14)21)17-18(22)23-10-16(24-17)11-4-6-13(25)8-11/h5,7-10H,4,6H2,1-3H3,(H2,22,23).
What are the key properties of tert-butyl 4-[3-amino-6-(3-oxocyclopenten-1-yl)pyrazin-2-yl]-2-fluorobenzoate?
tert-butyl 4-[3-amino-6-(3-oxocyclopenten-1-yl)pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 369.40 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-6-(3-oxocyclopenten-1-yl)pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 118045740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).