[(3R)-3-acetyloxy-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-2-(fluoromethyl)butyl] acetate

C15H20F2N2O7 — CID 134251432

IUPAC[(3R)-3-acetyloxy-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-2-(fluoromethyl)butyl] acetate
SMILESCC(=O)OCC(CF)(O[C@H](C)n1ccc(=O)[nH]c1=O)[C@H](CF)OC(C)=O
InChIInChI=1S/C15H20F2N2O7/c1-9(19-5-4-13(22)18-14(19)23)26-15(7-17,8-24-10(2)20)12(6-16)25-11(3)21/h4-5,9,12H,6-8H2,1-3H3,(H,18,22,23)/t9-,12+,15?/m1/s1
InChIKeyCITBNXGPJNJYRS-SENKXPHVSA-N
MW378.33 g/mol
LogP0.24
Rot. Bonds9

About [(3R)-3-acetyloxy-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-2-(fluoromethyl)butyl] acetate

[(3R)-3-acetyloxy-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-2-(fluoromethyl)butyl] acetate (PubChem CID 134251432) has the molecular formula C15H20F2N2O7 and a molecular weight of 378.33 g/mol. Its IUPAC name is [(3R)-3-acetyloxy-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-2-(fluoromethyl)butyl] acetate.

Molecular Properties

Compound Name[(3R)-3-acetyloxy-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-2-(fluoromethyl)butyl] acetate
PubChem CID134251432
Molecular FormulaC15H20F2N2O7
Molecular Weight378.33 g/mol
Exact Mass378.12
IUPAC Name[(3R)-3-acetyloxy-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-2-(fluoromethyl)butyl] acetate
SMILESCC(=O)OCC(CF)(O[C@H](C)n1ccc(=O)[nH]c1=O)[C@H](CF)OC(C)=O
InChIInChI=1S/C15H20F2N2O7/c1-9(19-5-4-13(22)18-14(19)23)26-15(7-17,8-24-10(2)20)12(6-16)25-11(3)21/h4-5,9,12H,6-8H2,1-3H3,(H,18,22,23)/t9-,12+,15?/m1/s1
InChIKeyCITBNXGPJNJYRS-SENKXPHVSA-N
XLogP0.24
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-acetyloxy-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-2-(fluoromethyl)butyl] acetate?
The IUPAC name of [(3R)-3-acetyloxy-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-2-(fluoromethyl)butyl] acetate (CID 134251432) is [(3R)-3-acetyloxy-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-2-(fluoromethyl)butyl] acetate.
What is the SMILES notation for [(3R)-3-acetyloxy-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-2-(fluoromethyl)butyl] acetate?
The canonical SMILES for [(3R)-3-acetyloxy-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-2-(fluoromethyl)butyl] acetate is CC(=O)OCC(CF)(O[C@H](C)n1ccc(=O)[nH]c1=O)[C@H](CF)OC(C)=O.
What is the InChIKey of [(3R)-3-acetyloxy-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-2-(fluoromethyl)butyl] acetate?
The InChIKey is CITBNXGPJNJYRS-SENKXPHVSA-N. The full InChI is InChI=1S/C15H20F2N2O7/c1-9(19-5-4-13(22)18-14(19)23)26-15(7-17,8-24-10(2)20)12(6-16)25-11(3)21/h4-5,9,12H,6-8H2,1-3H3,(H,18,22,23)/t9-,12+,15?/m1/s1.
What are the key properties of [(3R)-3-acetyloxy-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-2-(fluoromethyl)butyl] acetate?
[(3R)-3-acetyloxy-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-2-(fluoromethyl)butyl] acetate has a molecular weight of 378.33 g/mol, XLogP of 0.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-acetyloxy-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-2-(fluoromethyl)butyl] acetate is sourced from PubChem (CID 134251432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).