[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate

C17H15BrFNO4 — CID 8987319

IUPAC[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
SMILESCOc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C17H15BrFNO4/c1-10(16(21)20-14-5-3-4-6-15(14)23-2)24-17(22)12-9-11(19)7-8-13(12)18/h3-10H,1-2H3,(H,20,21)/t10-/m1/s1
InChIKeyPBXFCFJQWBTYFU-SNVBAGLBSA-N
MW396.21 g/mol
LogP3.78
Rot. Bonds5

About [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate (PubChem CID 8987319) has the molecular formula C17H15BrFNO4 and a molecular weight of 396.21 g/mol. Its IUPAC name is [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
PubChem CID8987319
Molecular FormulaC17H15BrFNO4
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC Name[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
SMILESCOc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C17H15BrFNO4/c1-10(16(21)20-14-5-3-4-6-15(14)23-2)24-17(22)12-9-11(19)7-8-13(12)18/h3-10H,1-2H3,(H,20,21)/t10-/m1/s1
InChIKeyPBXFCFJQWBTYFU-SNVBAGLBSA-N
XLogP3.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate 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

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987164
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46621681
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 2627789
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 2629772
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987330
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 2628202
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987198
(1-oxo-1-phenylpropan-2-yl) 2-bromo-5-fluorobenzoate
CID 55404957
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 2629891
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46626538
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003063
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611105

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
The IUPAC name of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate (CID 8987319) is [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate is COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc(F)ccc1Br.
What is the InChIKey of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
The InChIKey is PBXFCFJQWBTYFU-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H15BrFNO4/c1-10(16(21)20-14-5-3-4-6-15(14)23-2)24-17(22)12-9-11(19)7-8-13(12)18/h3-10H,1-2H3,(H,20,21)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate?
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate has a molecular weight of 396.21 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 8987319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).