[(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate

C14H16F2N2O6 — CID 91168214

IUPAC[(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](n2ccc(=O)[nH]c2=O)C(F)(F)[C@@H]1OC(C)=O
InChIInChI=1S/C14H16F2N2O6/c1-7(19)23-6-9-5-10(14(15,16)12(9)24-8(2)20)18-4-3-11(21)17-13(18)22/h3-4,9-10,12H,5-6H2,1-2H3,(H,17,21,22)/t9-,10-,12-/m1/s1
InChIKeyJXTBSBFLNPGIFC-CKYFFXLPSA-N
MW346.29 g/mol
LogP0.23
Rot. Bonds4

About [(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate

[(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate (PubChem CID 91168214) has the molecular formula C14H16F2N2O6 and a molecular weight of 346.29 g/mol. Its IUPAC name is [(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate
PubChem CID91168214
Molecular FormulaC14H16F2N2O6
Molecular Weight346.29 g/mol
Exact Mass346.10
IUPAC Name[(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](n2ccc(=O)[nH]c2=O)C(F)(F)[C@@H]1OC(C)=O
InChIInChI=1S/C14H16F2N2O6/c1-7(19)23-6-9-5-10(14(15,16)12(9)24-8(2)20)18-4-3-11(21)17-13(18)22/h3-4,9-10,12H,5-6H2,1-2H3,(H,17,21,22)/t9-,10-,12-/m1/s1
InChIKeyJXTBSBFLNPGIFC-CKYFFXLPSA-N
XLogP0.23
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate with MolForge

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Related Compounds

[(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate
CID 91550967
[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate
CID 58978842
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 156565687
[5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123607288
[(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 118465897
[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate
CID 87400907
[(2R,3S,4S)-3,4-diacetyloxy-2-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 71101441
[3-acetyloxy-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 123419019
bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate
CID 169087902
[(1R,2R,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-3-oxa-6-thiabicyclo[3.1.0]hexan-2-yl]methyl acetate
CID 71381342
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 13323334

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate?
The IUPAC name of [(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate (CID 91168214) is [(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate.
What is the SMILES notation for [(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate?
The canonical SMILES for [(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate is CC(=O)OC[C@H]1C[C@@H](n2ccc(=O)[nH]c2=O)C(F)(F)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate?
The InChIKey is JXTBSBFLNPGIFC-CKYFFXLPSA-N. The full InChI is InChI=1S/C14H16F2N2O6/c1-7(19)23-6-9-5-10(14(15,16)12(9)24-8(2)20)18-4-3-11(21)17-13(18)22/h3-4,9-10,12H,5-6H2,1-2H3,(H,17,21,22)/t9-,10-,12-/m1/s1.
What are the key properties of [(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate?
[(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate has a molecular weight of 346.29 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate is sourced from PubChem (CID 91168214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).