4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid

C12H11BrFNO4 — CID 114558567

IUPAC4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(NC1COCC1C(=O)O)c1c(F)cccc1Br
InChIInChI=1S/C12H11BrFNO4/c13-7-2-1-3-8(14)10(7)11(16)15-9-5-19-4-6(9)12(17)18/h1-3,6,9H,4-5H2,(H,15,16)(H,17,18)
InChIKeyDEFYTKDMUSGPEV-UHFFFAOYSA-N
MW332.13 g/mol
LogP1.42
Rot. Bonds3

About 4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid

4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid (PubChem CID 114558567) has the molecular formula C12H11BrFNO4 and a molecular weight of 332.13 g/mol. Its IUPAC name is 4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid
PubChem CID114558567
Molecular FormulaC12H11BrFNO4
Molecular Weight332.13 g/mol
Exact Mass330.99
IUPAC Name4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(NC1COCC1C(=O)O)c1c(F)cccc1Br
InChIInChI=1S/C12H11BrFNO4/c13-7-2-1-3-8(14)10(7)11(16)15-9-5-19-4-6(9)12(17)18/h1-3,6,9H,4-5H2,(H,15,16)(H,17,18)
InChIKeyDEFYTKDMUSGPEV-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.13
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid (CID 114558567) is 4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid is O=C(NC1COCC1C(=O)O)c1c(F)cccc1Br.
What is the InChIKey of 4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is DEFYTKDMUSGPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO4/c13-7-2-1-3-8(14)10(7)11(16)15-9-5-19-4-6(9)12(17)18/h1-3,6,9H,4-5H2,(H,15,16)(H,17,18).
What are the key properties of 4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid?
4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 332.13 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 114558567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).