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

C19H27NO5 — CID 3549603

IUPAC[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(NC(=O)COC(=O)C1=COCCO1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27NO5/c1-12(19-7-13-4-14(8-19)6-15(5-13)9-19)20-17(21)11-25-18(22)16-10-23-2-3-24-16/h10,12-15H,2-9,11H2,1H3,(H,20,21)
InChIKeyIIMZJULXZLZSDR-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.14
Rot. Bonds5

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

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 3549603) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID3549603
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(NC(=O)COC(=O)C1=COCCO1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27NO5/c1-12(19-7-13-4-14(8-19)6-15(5-13)9-19)20-17(21)11-25-18(22)16-10-23-2-3-24-16/h10,12-15H,2-9,11H2,1H3,(H,20,21)
InChIKeyIIMZJULXZLZSDR-UHFFFAOYSA-N
XLogP2.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 3549603) is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CC(NC(=O)COC(=O)C1=COCCO1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is IIMZJULXZLZSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-12(19-7-13-4-14(8-19)6-15(5-13)9-19)20-17(21)11-25-18(22)16-10-23-2-3-24-16/h10,12-15H,2-9,11H2,1H3,(H,20,21).
What are the key properties of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 3549603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).