[2-(4-tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C17H21NO5 — CID 2337962

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C17H21NO5/c1-17(2,3)12-4-6-13(7-5-12)18-15(19)11-23-16(20)14-10-21-8-9-22-14/h4-7,10H,8-9,11H2,1-3H3,(H,18,19)
InChIKeyXSUNHFXOEAMLBL-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.35
Rot. Bonds4

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

[2-(4-tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2337962) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2337962
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C17H21NO5/c1-17(2,3)12-4-6-13(7-5-12)18-15(19)11-23-16(20)14-10-21-8-9-22-14/h4-7,10H,8-9,11H2,1-3H3,(H,18,19)
InChIKeyXSUNHFXOEAMLBL-UHFFFAOYSA-N
XLogP2.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2337962) is [2-(4-tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CC(C)(C)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is XSUNHFXOEAMLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(2,3)12-4-6-13(7-5-12)18-15(19)11-23-16(20)14-10-21-8-9-22-14/h4-7,10H,8-9,11H2,1-3H3,(H,18,19).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(4-tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2337962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).