[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-bromofuran-2-carboxylate

C12H14BrNO5 — CID 4603678

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)NCC1CCCO1
InChIInChI=1S/C12H14BrNO5/c13-10-4-3-9(19-10)12(16)18-7-11(15)14-6-8-2-1-5-17-8/h3-4,8H,1-2,5-7H2,(H,14,15)
InChIKeyGKABSOFQISJOOO-UHFFFAOYSA-N
MW332.15 g/mol
LogP1.49
Rot. Bonds5

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-bromofuran-2-carboxylate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-bromofuran-2-carboxylate (PubChem CID 4603678) has the molecular formula C12H14BrNO5 and a molecular weight of 332.15 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-bromofuran-2-carboxylate
PubChem CID4603678
Molecular FormulaC12H14BrNO5
Molecular Weight332.15 g/mol
Exact Mass331.01
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)NCC1CCCO1
InChIInChI=1S/C12H14BrNO5/c13-10-4-3-9(19-10)12(16)18-7-11(15)14-6-8-2-1-5-17-8/h3-4,8H,1-2,5-7H2,(H,14,15)
InChIKeyGKABSOFQISJOOO-UHFFFAOYSA-N
XLogP1.49
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-bromofuran-2-carboxylate (CID 4603678) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-bromofuran-2-carboxylate is O=C(COC(=O)c1ccc(Br)o1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-bromofuran-2-carboxylate?
The InChIKey is GKABSOFQISJOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5/c13-10-4-3-9(19-10)12(16)18-7-11(15)14-6-8-2-1-5-17-8/h3-4,8H,1-2,5-7H2,(H,14,15).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-bromofuran-2-carboxylate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-bromofuran-2-carboxylate has a molecular weight of 332.15 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 4603678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).