4-[(5-bromo-2-fluorobenzoyl)amino]oxolane-3-carboxylic acid

C12H11BrFNO4 — CID 66223102

IUPAC4-[(5-bromo-2-fluorobenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(NC1COCC1C(=O)O)c1cc(Br)ccc1F
InChIInChI=1S/C12H11BrFNO4/c13-6-1-2-9(14)7(3-6)11(16)15-10-5-19-4-8(10)12(17)18/h1-3,8,10H,4-5H2,(H,15,16)(H,17,18)
InChIKeyWHERYPBSKPJBQG-UHFFFAOYSA-N
MW332.13 g/mol
LogP1.42
Rot. Bonds3

About 4-[(5-bromo-2-fluorobenzoyl)amino]oxolane-3-carboxylic acid

4-[(5-bromo-2-fluorobenzoyl)amino]oxolane-3-carboxylic acid (PubChem CID 66223102) has the molecular formula C12H11BrFNO4 and a molecular weight of 332.13 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorobenzoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorobenzoyl)amino]oxolane-3-carboxylic acid
PubChem CID66223102
Molecular FormulaC12H11BrFNO4
Molecular Weight332.13 g/mol
Exact Mass330.99
IUPAC Name4-[(5-bromo-2-fluorobenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(NC1COCC1C(=O)O)c1cc(Br)ccc1F
InChIInChI=1S/C12H11BrFNO4/c13-6-1-2-9(14)7(3-6)11(16)15-10-5-19-4-8(10)12(17)18/h1-3,8,10H,4-5H2,(H,15,16)(H,17,18)
InChIKeyWHERYPBSKPJBQG-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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Related Compounds

4-[(2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 66220763
4-[(5-bromo-2-hydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 107729418
4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid
CID 66223965
4-[(2,5-dichlorobenzoyl)amino]oxolane-3-carboxylic acid
CID 66221387
4-[(2-bromo-6-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 114558567
4-[(4-bromo-2-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 116527392
5-bromo-2-fluoro-N-(oxan-4-yl)benzamide
CID 43610272
4-[(5-bromopyridine-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 66221629
4-[(3-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 66223767
5-bromo-N-(2,4-dimethylcyclohexyl)-2-fluorobenzamide
CID 63996958
4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66239564
5-bromo-N-(2-chlorocyclohexyl)-2-fluorobenzamide
CID 114301350

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-fluorobenzoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(5-bromo-2-fluorobenzoyl)amino]oxolane-3-carboxylic acid (CID 66223102) is 4-[(5-bromo-2-fluorobenzoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-2-fluorobenzoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-2-fluorobenzoyl)amino]oxolane-3-carboxylic acid is O=C(NC1COCC1C(=O)O)c1cc(Br)ccc1F.
What is the InChIKey of 4-[(5-bromo-2-fluorobenzoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is WHERYPBSKPJBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO4/c13-6-1-2-9(14)7(3-6)11(16)15-10-5-19-4-8(10)12(17)18/h1-3,8,10H,4-5H2,(H,15,16)(H,17,18).
What are the key properties of 4-[(5-bromo-2-fluorobenzoyl)amino]oxolane-3-carboxylic acid?
4-[(5-bromo-2-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-[(5-bromo-2-fluorobenzoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66223102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).