[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate

C18H18F2N2O5 — CID 118594426

IUPAC[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate
SMILESCC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(OC(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C18H18F2N2O5/c1-3-18(20)14(19)17(2,26-13(24)11-7-5-4-6-8-11)15(27-18)22-10-9-12(23)21-16(22)25/h4-10,14-15H,3H2,1-2H3,(H,21,23,25)/t14-,15+,17+,18+/m0/s1
InChIKeyISHWZADFRPTMQL-BURFUSLBSA-N
MW380.35 g/mol
LogP2.10
Rot. Bonds4

About [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate

[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate (PubChem CID 118594426) has the molecular formula C18H18F2N2O5 and a molecular weight of 380.35 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate
PubChem CID118594426
Molecular FormulaC18H18F2N2O5
Molecular Weight380.35 g/mol
Exact Mass380.12
IUPAC Name[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate
SMILESCC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(OC(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C18H18F2N2O5/c1-3-18(20)14(19)17(2,26-13(24)11-7-5-4-6-8-11)15(27-18)22-10-9-12(23)21-16(22)25/h4-10,14-15H,3H2,1-2H3,(H,21,23,25)/t14-,15+,17+,18+/m0/s1
InChIKeyISHWZADFRPTMQL-BURFUSLBSA-N
XLogP2.10
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126723883
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 90254332
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate
CID 137453942
[(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate
CID 90248174
[(2R,3R,4R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 70914983
1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163602182
[(3R,4R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126657092
[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate
CID 129152237
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
CID 90251471
[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 123417539
[(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 137381150
[(2R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
CID 131700552

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate (CID 118594426) is [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate is CC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(OC(=O)c2ccccc2)[C@@H]1F.
What is the InChIKey of [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate?
The InChIKey is ISHWZADFRPTMQL-BURFUSLBSA-N. The full InChI is InChI=1S/C18H18F2N2O5/c1-3-18(20)14(19)17(2,26-13(24)11-7-5-4-6-8-11)15(27-18)22-10-9-12(23)21-16(22)25/h4-10,14-15H,3H2,1-2H3,(H,21,23,25)/t14-,15+,17+,18+/m0/s1.
What are the key properties of [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate?
[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate has a molecular weight of 380.35 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 118594426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).