[2-(1-adamantylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate

C17H20BrNO4 — CID 3940596

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20BrNO4/c18-14-2-1-13(23-14)16(21)22-9-15(20)19-17-6-10-3-11(7-17)5-12(4-10)8-17/h1-2,10-12H,3-9H2,(H,19,20)
InChIKeyLKIJSXYDXJGSJV-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.28
Rot. Bonds4

About [2-(1-adamantylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-(1-adamantylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 3940596) has the molecular formula C17H20BrNO4 and a molecular weight of 382.25 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID3940596
Molecular FormulaC17H20BrNO4
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20BrNO4/c18-14-2-1-13(23-14)16(21)22-9-15(20)19-17-6-10-3-11(7-17)5-12(4-10)8-17/h1-2,10-12H,3-9H2,(H,19,20)
InChIKeyLKIJSXYDXJGSJV-UHFFFAOYSA-N
XLogP3.28
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 3940596) is [2-(1-adamantylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate is O=C(COC(=O)c1ccc(Br)o1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is LKIJSXYDXJGSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO4/c18-14-2-1-13(23-14)16(21)22-9-15(20)19-17-6-10-3-11(7-17)5-12(4-10)8-17/h1-2,10-12H,3-9H2,(H,19,20).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-(1-adamantylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 382.25 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 3940596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).