4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid

C12H14BrNO5 — CID 120543159

IUPAC4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1occc1Br
InChIInChI=1S/C12H14BrNO5/c13-8-1-4-19-9(8)10(15)14-7-12(11(16)17)2-5-18-6-3-12/h1,4H,2-3,5-7H2,(H,14,15)(H,16,17)
InChIKeyQNBYKWIGMRISJF-UHFFFAOYSA-N
MW332.15 g/mol
LogP1.65
Rot. Bonds4

About 4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 120543159) has the molecular formula C12H14BrNO5 and a molecular weight of 332.15 g/mol. Its IUPAC name is 4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID120543159
Molecular FormulaC12H14BrNO5
Molecular Weight332.15 g/mol
Exact Mass331.01
IUPAC Name4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1occc1Br
InChIInChI=1S/C12H14BrNO5/c13-8-1-4-19-9(8)10(15)14-7-12(11(16)17)2-5-18-6-3-12/h1,4H,2-3,5-7H2,(H,14,15)(H,16,17)
InChIKeyQNBYKWIGMRISJF-UHFFFAOYSA-N
XLogP1.65
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542092
4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 107517226
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438275
4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438483
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107728193
4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107938272
4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542813
4-[[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541889
4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115438424
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
4-[[(5-ethylfuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115438391

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 120543159) is 4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1occc1Br.
What is the InChIKey of 4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is QNBYKWIGMRISJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5/c13-8-1-4-19-9(8)10(15)14-7-12(11(16)17)2-5-18-6-3-12/h1,4H,2-3,5-7H2,(H,14,15)(H,16,17).
What are the key properties of 4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 332.15 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120543159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).