methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate

C15H20FN3O6 — CID 46899861

IUPACmethyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@H](OC(=O)C(C)(C)C)C[C@@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C15H20FN3O6/c1-15(2,3)12(21)25-8-5-10(19(6-8)14(23)24-4)18-7-9(16)11(20)17-13(18)22/h7-8,10H,5-6H2,1-4H3,(H,17,20,22)/t8-,10-/m1/s1
InChIKeyQZDXHUZVQUBNRK-PSASIEDQSA-N
MW357.34 g/mol
LogP0.60
Rot. Bonds2

About methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate

methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate (PubChem CID 46899861) has the molecular formula C15H20FN3O6 and a molecular weight of 357.34 g/mol. Its IUPAC name is methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
PubChem CID46899861
Molecular FormulaC15H20FN3O6
Molecular Weight357.34 g/mol
Exact Mass357.13
IUPAC Namemethyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@H](OC(=O)C(C)(C)C)C[C@@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C15H20FN3O6/c1-15(2,3)12(21)25-8-5-10(19(6-8)14(23)24-4)18-7-9(16)11(20)17-13(18)22/h7-8,10H,5-6H2,1-4H3,(H,17,20,22)/t8-,10-/m1/s1
InChIKeyQZDXHUZVQUBNRK-PSASIEDQSA-N
XLogP0.60
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate (CID 46899861) is methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate is COC(=O)N1C[C@H](OC(=O)C(C)(C)C)C[C@@H]1n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is QZDXHUZVQUBNRK-PSASIEDQSA-N. The full InChI is InChI=1S/C15H20FN3O6/c1-15(2,3)12(21)25-8-5-10(19(6-8)14(23)24-4)18-7-9(16)11(20)17-13(18)22/h7-8,10H,5-6H2,1-4H3,(H,17,20,22)/t8-,10-/m1/s1.
What are the key properties of methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 357.34 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 46899861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).