[(2S,5S)-3-[(4-chloro-2-fluorophenyl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

C18H17ClF2N2O6 — CID 70347536

IUPAC[(2S,5S)-3-[(4-chloro-2-fluorophenyl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CC1OCc1ccc(Cl)cc1F
InChIInChI=1S/C18H17ClF2N2O6/c1-9(24)27-8-15-14(28-7-10-2-3-11(19)4-12(10)20)5-16(29-15)23-6-13(21)17(25)22-18(23)26/h2-4,6,14-16H,5,7-8H2,1H3,(H,22,25,26)/t14?,15-,16-/m0/s1
InChIKeyDZMCETQFJMPSSC-YVZMLIKISA-N
MW430.79 g/mol
LogP1.90
Rot. Bonds6

About [(2S,5S)-3-[(4-chloro-2-fluorophenyl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

[(2S,5S)-3-[(4-chloro-2-fluorophenyl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 70347536) has the molecular formula C18H17ClF2N2O6 and a molecular weight of 430.79 g/mol. Its IUPAC name is [(2S,5S)-3-[(4-chloro-2-fluorophenyl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5S)-3-[(4-chloro-2-fluorophenyl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID70347536
Molecular FormulaC18H17ClF2N2O6
Molecular Weight430.79 g/mol
Exact Mass430.07
IUPAC Name[(2S,5S)-3-[(4-chloro-2-fluorophenyl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CC1OCc1ccc(Cl)cc1F
InChIInChI=1S/C18H17ClF2N2O6/c1-9(24)27-8-15-14(28-7-10-2-3-11(19)4-12(10)20)5-16(29-15)23-6-13(21)17(25)22-18(23)26/h2-4,6,14-16H,5,7-8H2,1H3,(H,22,25,26)/t14?,15-,16-/m0/s1
InChIKeyDZMCETQFJMPSSC-YVZMLIKISA-N
XLogP1.90
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.79
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123750078
[(2R,3S,5R)-3-[(5-chlorothiophen-2-yl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2R)-2-aminopropanoate;hydrochloride
CID 18643718
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate
CID 10337789
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 68942558
[(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 162661640
[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 67771904
[(2R,3S,5R)-3-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 18648376
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022654
[(2R,3S,5R)-3-acetyloxy-5-[5-(2,2-dibromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 72714244

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-3-[(4-chloro-2-fluorophenyl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,5S)-3-[(4-chloro-2-fluorophenyl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 70347536) is [(2S,5S)-3-[(4-chloro-2-fluorophenyl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5S)-3-[(4-chloro-2-fluorophenyl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,5S)-3-[(4-chloro-2-fluorophenyl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CC1OCc1ccc(Cl)cc1F.
What is the InChIKey of [(2S,5S)-3-[(4-chloro-2-fluorophenyl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is DZMCETQFJMPSSC-YVZMLIKISA-N. The full InChI is InChI=1S/C18H17ClF2N2O6/c1-9(24)27-8-15-14(28-7-10-2-3-11(19)4-12(10)20)5-16(29-15)23-6-13(21)17(25)22-18(23)26/h2-4,6,14-16H,5,7-8H2,1H3,(H,22,25,26)/t14?,15-,16-/m0/s1.
What are the key properties of [(2S,5S)-3-[(4-chloro-2-fluorophenyl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
[(2S,5S)-3-[(4-chloro-2-fluorophenyl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 430.79 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-3-[(4-chloro-2-fluorophenyl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 70347536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).