[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C16H17FN2O6 — CID 8763345

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C16H17FN2O6/c1-19(8-14(20)18-12-4-2-11(17)3-5-12)15(21)10-25-16(22)13-9-23-6-7-24-13/h2-5,9H,6-8,10H2,1H3,(H,18,20)
InChIKeyUQODBPWUTYZYEF-UHFFFAOYSA-N
MW352.32 g/mol
LogP0.65
Rot. Bonds6

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 8763345) has the molecular formula C16H17FN2O6 and a molecular weight of 352.32 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID8763345
Molecular FormulaC16H17FN2O6
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C16H17FN2O6/c1-19(8-14(20)18-12-4-2-11(17)3-5-12)15(21)10-25-16(22)13-9-23-6-7-24-13/h2-5,9H,6-8,10H2,1H3,(H,18,20)
InChIKeyUQODBPWUTYZYEF-UHFFFAOYSA-N
XLogP0.65
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 8763345) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)C1=COCCO1.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is UQODBPWUTYZYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O6/c1-19(8-14(20)18-12-4-2-11(17)3-5-12)15(21)10-25-16(22)13-9-23-6-7-24-13/h2-5,9H,6-8,10H2,1H3,(H,18,20).
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 352.32 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 8763345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).