[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C12H19NO5 — CID 9341802

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCCC(C)(C)NC(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C12H19NO5/c1-4-12(2,3)13-10(14)8-18-11(15)9-7-16-5-6-17-9/h7H,4-6,8H2,1-3H3,(H,13,14)
InChIKeyKQNMHAUYUOOEEL-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.72
Rot. Bonds5

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

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 9341802) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID9341802
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCCC(C)(C)NC(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C12H19NO5/c1-4-12(2,3)13-10(14)8-18-11(15)9-7-16-5-6-17-9/h7H,4-6,8H2,1-3H3,(H,13,14)
InChIKeyKQNMHAUYUOOEEL-UHFFFAOYSA-N
XLogP0.72
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 9341802) is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CCC(C)(C)NC(=O)COC(=O)C1=COCCO1.
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is KQNMHAUYUOOEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-12(2,3)13-10(14)8-18-11(15)9-7-16-5-6-17-9/h7H,4-6,8H2,1-3H3,(H,13,14).
What are the key properties of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 9341802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).