4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid

C14H15BrFNO4 — CID 115438483

IUPAC4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1cccc(F)c1Br
InChIInChI=1S/C14H15BrFNO4/c15-11-9(2-1-3-10(11)16)12(18)17-8-14(13(19)20)4-6-21-7-5-14/h1-3H,4-8H2,(H,17,18)(H,19,20)
InChIKeyGYKRPQNWRHCJSQ-UHFFFAOYSA-N
MW360.18 g/mol
LogP2.20
Rot. Bonds4

About 4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid

4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 115438483) has the molecular formula C14H15BrFNO4 and a molecular weight of 360.18 g/mol. Its IUPAC name is 4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID115438483
Molecular FormulaC14H15BrFNO4
Molecular Weight360.18 g/mol
Exact Mass359.02
IUPAC Name4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1cccc(F)c1Br
InChIInChI=1S/C14H15BrFNO4/c15-11-9(2-1-3-10(11)16)12(18)17-8-14(13(19)20)4-6-21-7-5-14/h1-3H,4-8H2,(H,17,18)(H,19,20)
InChIKeyGYKRPQNWRHCJSQ-UHFFFAOYSA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
2-bromo-N-[[1-(bromomethyl)cyclopentyl]methyl]-3-fluorobenzamide
CID 115364185
4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120541744
2-bromo-N-[(1-cyclopropylcyclopropyl)methyl]-3-fluorobenzamide
CID 114096122
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438275
4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438299
1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435717
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 115438203
4-[[(3-bromopyridine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 107517226
4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120543159

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid (CID 115438483) is 4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1cccc(F)c1Br.
What is the InChIKey of 4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is GYKRPQNWRHCJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO4/c15-11-9(2-1-3-10(11)16)12(18)17-8-14(13(19)20)4-6-21-7-5-14/h1-3H,4-8H2,(H,17,18)(H,19,20).
What are the key properties of 4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 360.18 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).