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

C18H25NO5 — CID 7395527

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25NO5/c20-16(10-24-17(21)15-9-22-1-2-23-15)19-11-18-6-12-3-13(7-18)5-14(4-12)8-18/h9,12-14H,1-8,10-11H2,(H,19,20)
InChIKeyUTBXREQOGVBDBB-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.75
Rot. Bonds5

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

[2-(1-adamantylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 7395527) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID7395527
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25NO5/c20-16(10-24-17(21)15-9-22-1-2-23-15)19-11-18-6-12-3-13(7-18)5-14(4-12)8-18/h9,12-14H,1-8,10-11H2,(H,19,20)
InChIKeyUTBXREQOGVBDBB-UHFFFAOYSA-N
XLogP1.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395530
[2-(1-adamantylmethylamino)-2-oxoethyl] pyridine-4-carboxylate
CID 7478107
[2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8550624
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395510
[2-(1-adamantylmethylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861632
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763450
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341842
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate
CID 7859627
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813387
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395498
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5186489
[2-(3-acetamidoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825491

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 7395527) is [2-(1-adamantylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is UTBXREQOGVBDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c20-16(10-24-17(21)15-9-22-1-2-23-15)19-11-18-6-12-3-13(7-18)5-14(4-12)8-18/h9,12-14H,1-8,10-11H2,(H,19,20).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 7395527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).