[2-[benzyl(methyl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate

C15H14BrNO4 — CID 2376886

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Br)o1
InChIInChI=1S/C15H14BrNO4/c1-17(9-11-5-3-2-4-6-11)14(18)10-20-15(19)12-7-8-13(16)21-12/h2-8H,9-10H2,1H3
InChIKeyQJFDHYXWADFJKT-UHFFFAOYSA-N
MW352.18 g/mol
LogP2.86
Rot. Bonds5

About [2-[benzyl(methyl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-[benzyl(methyl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 2376886) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID2376886
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Br)o1
InChIInChI=1S/C15H14BrNO4/c1-17(9-11-5-3-2-4-6-11)14(18)10-20-15(19)12-7-8-13(16)21-12/h2-8H,9-10H2,1H3
InChIKeyQJFDHYXWADFJKT-UHFFFAOYSA-N
XLogP2.86
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 2376886) is [2-[benzyl(methyl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate is CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Br)o1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is QJFDHYXWADFJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-17(9-11-5-3-2-4-6-11)14(18)10-20-15(19)12-7-8-13(16)21-12/h2-8H,9-10H2,1H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 352.18 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2376886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).