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

C12H11BrFNO4 — CID 103925896

IUPAC3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H11BrFNO4/c13-8-5-7(1-2-9(8)14)10(16)15-12(11(17)18)3-4-19-6-12/h1-2,5H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyKWHGNBYCLPIZEX-UHFFFAOYSA-N
MW332.13 g/mol
LogP1.56
Rot. Bonds3

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

3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid (PubChem CID 103925896) has the molecular formula C12H11BrFNO4 and a molecular weight of 332.13 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid
PubChem CID103925896
Molecular FormulaC12H11BrFNO4
Molecular Weight332.13 g/mol
Exact Mass330.99
IUPAC Name3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H11BrFNO4/c13-8-5-7(1-2-9(8)14)10(16)15-12(11(17)18)3-4-19-6-12/h1-2,5H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyKWHGNBYCLPIZEX-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-3-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889400
3-[(4-fluoro-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 64890379
3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 113396648
3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64890377
3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid
CID 107971497
3-[(4-hydroxy-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 107674961
3-[(3-methoxy-4-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 64889609
3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64891642
(3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 141279182
3-[(3-methoxybenzoyl)amino]oxolane-3-carboxylic acid
CID 64888035
3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 82783105
3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889965

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid (CID 103925896) is 3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid is O=C(NC1(C(=O)O)CCOC1)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is KWHGNBYCLPIZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO4/c13-8-5-7(1-2-9(8)14)10(16)15-12(11(17)18)3-4-19-6-12/h1-2,5H,3-4,6H2,(H,15,16)(H,17,18).
What are the key properties of 3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid?
3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 332.13 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 103925896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).