[2-(2,2-dimethylpropanoyloxymethyl)-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-5-oxopyrrolidin-2-yl]methyl 2,2-dimethylpropanoate

C21H30FN3O7 — CID 24756508

IUPAC[2-(2,2-dimethylpropanoyloxymethyl)-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-5-oxopyrrolidin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1(COC(=O)C(C)(C)C)CCC(=O)N1Cn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C21H30FN3O7/c1-19(2,3)16(28)31-10-21(11-32-17(29)20(4,5)6)8-7-14(26)25(21)12-24-9-13(22)15(27)23-18(24)30/h9H,7-8,10-12H2,1-6H3,(H,23,27,30)
InChIKeyBPEVVRJMFYUVJA-UHFFFAOYSA-N
MW455.48 g/mol
LogP1.17
Rot. Bonds6

About [2-(2,2-dimethylpropanoyloxymethyl)-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-5-oxopyrrolidin-2-yl]methyl 2,2-dimethylpropanoate

[2-(2,2-dimethylpropanoyloxymethyl)-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-5-oxopyrrolidin-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 24756508) has the molecular formula C21H30FN3O7 and a molecular weight of 455.48 g/mol. Its IUPAC name is [2-(2,2-dimethylpropanoyloxymethyl)-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-5-oxopyrrolidin-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(2,2-dimethylpropanoyloxymethyl)-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-5-oxopyrrolidin-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID24756508
Molecular FormulaC21H30FN3O7
Molecular Weight455.48 g/mol
Exact Mass455.21
IUPAC Name[2-(2,2-dimethylpropanoyloxymethyl)-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-5-oxopyrrolidin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1(COC(=O)C(C)(C)C)CCC(=O)N1Cn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C21H30FN3O7/c1-19(2,3)16(28)31-10-21(11-32-17(29)20(4,5)6)8-7-14(26)25(21)12-24-9-13(22)15(27)23-18(24)30/h9H,7-8,10-12H2,1-6H3,(H,23,27,30)
InChIKeyBPEVVRJMFYUVJA-UHFFFAOYSA-N
XLogP1.17
TPSA127.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropanoyloxymethyl)-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-5-oxopyrrolidin-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-(2,2-dimethylpropanoyloxymethyl)-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-5-oxopyrrolidin-2-yl]methyl 2,2-dimethylpropanoate (CID 24756508) is [2-(2,2-dimethylpropanoyloxymethyl)-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-5-oxopyrrolidin-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(2,2-dimethylpropanoyloxymethyl)-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-5-oxopyrrolidin-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-(2,2-dimethylpropanoyloxymethyl)-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-5-oxopyrrolidin-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1(COC(=O)C(C)(C)C)CCC(=O)N1Cn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of [2-(2,2-dimethylpropanoyloxymethyl)-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-5-oxopyrrolidin-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is BPEVVRJMFYUVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O7/c1-19(2,3)16(28)31-10-21(11-32-17(29)20(4,5)6)8-7-14(26)25(21)12-24-9-13(22)15(27)23-18(24)30/h9H,7-8,10-12H2,1-6H3,(H,23,27,30).
What are the key properties of [2-(2,2-dimethylpropanoyloxymethyl)-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-5-oxopyrrolidin-2-yl]methyl 2,2-dimethylpropanoate?
[2-(2,2-dimethylpropanoyloxymethyl)-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-5-oxopyrrolidin-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 455.48 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropanoyloxymethyl)-1-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-5-oxopyrrolidin-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 24756508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).