tert-butyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate

C9H11FN2O4 — CID 11128104

IUPACtert-butyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C9H11FN2O4/c1-9(2,3)16-8(15)12-4-5(10)6(13)11-7(12)14/h4H,1-3H3,(H,11,13,14)
InChIKeyMYYPVGBRGVYDCX-UHFFFAOYSA-N
MW230.19 g/mol
LogP0.46
Rot. Bonds

About tert-butyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate

tert-butyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate (PubChem CID 11128104) has the molecular formula C9H11FN2O4 and a molecular weight of 230.19 g/mol. Its IUPAC name is tert-butyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate
PubChem CID11128104
Molecular FormulaC9H11FN2O4
Molecular Weight230.19 g/mol
Exact Mass230.07
IUPAC Nametert-butyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C9H11FN2O4/c1-9(2,3)16-8(15)12-4-5(10)6(13)11-7(12)14/h4H,1-3H3,(H,11,13,14)
InChIKeyMYYPVGBRGVYDCX-UHFFFAOYSA-N
XLogP0.46
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate (CID 11128104) is tert-butyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate is CC(C)(C)OC(=O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of tert-butyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate?
The InChIKey is MYYPVGBRGVYDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O4/c1-9(2,3)16-8(15)12-4-5(10)6(13)11-7(12)14/h4H,1-3H3,(H,11,13,14).
What are the key properties of tert-butyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate?
tert-butyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate has a molecular weight of 230.19 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-2,4-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 11128104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).