[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-fluorooxolan-2-yl]methyl 2-methylpropanoate

C12H16FN3O5 — CID 164881813

IUPAC[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-fluorooxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@]1(F)CC[C@H](n2ncc(=O)[nH]c2=O)O1
InChIInChI=1S/C12H16FN3O5/c1-7(2)10(18)20-6-12(13)4-3-9(21-12)16-11(19)15-8(17)5-14-16/h5,7,9H,3-4,6H2,1-2H3,(H,15,17,19)/t9-,12+/m1/s1
InChIKeyYIAXGYMPEFJRCN-SKDRFNHKSA-N
MW301.27 g/mol
LogP0.11
Rot. Bonds4

About [(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-fluorooxolan-2-yl]methyl 2-methylpropanoate

[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-fluorooxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 164881813) has the molecular formula C12H16FN3O5 and a molecular weight of 301.27 g/mol. Its IUPAC name is [(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-fluorooxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-fluorooxolan-2-yl]methyl 2-methylpropanoate
PubChem CID164881813
Molecular FormulaC12H16FN3O5
Molecular Weight301.27 g/mol
Exact Mass301.11
IUPAC Name[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-fluorooxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@]1(F)CC[C@H](n2ncc(=O)[nH]c2=O)O1
InChIInChI=1S/C12H16FN3O5/c1-7(2)10(18)20-6-12(13)4-3-9(21-12)16-11(19)15-8(17)5-14-16/h5,7,9H,3-4,6H2,1-2H3,(H,15,17,19)/t9-,12+/m1/s1
InChIKeyYIAXGYMPEFJRCN-SKDRFNHKSA-N
XLogP0.11
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-fluorooxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-fluorooxolan-2-yl]methyl 2-methylpropanoate (CID 164881813) is [(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-fluorooxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-fluorooxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-fluorooxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@]1(F)CC[C@H](n2ncc(=O)[nH]c2=O)O1.
What is the InChIKey of [(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-fluorooxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is YIAXGYMPEFJRCN-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H16FN3O5/c1-7(2)10(18)20-6-12(13)4-3-9(21-12)16-11(19)15-8(17)5-14-16/h5,7,9H,3-4,6H2,1-2H3,(H,15,17,19)/t9-,12+/m1/s1.
What are the key properties of [(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-fluorooxolan-2-yl]methyl 2-methylpropanoate?
[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-fluorooxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 301.27 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-fluorooxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 164881813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).