[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

C17H15BrFNO4 — CID 8975416

IUPAC[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C17H15BrFNO4/c1-10(16(21)20-12-4-6-13(23-2)7-5-12)24-17(22)14-8-3-11(19)9-15(14)18/h3-10H,1-2H3,(H,20,21)/t10-/m1/s1
InChIKeyBBRFFLCHINVLKD-SNVBAGLBSA-N
MW396.21 g/mol
LogP3.78
Rot. Bonds5

About [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (PubChem CID 8975416) has the molecular formula C17H15BrFNO4 and a molecular weight of 396.21 g/mol. Its IUPAC name is [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
PubChem CID8975416
Molecular FormulaC17H15BrFNO4
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC Name[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C17H15BrFNO4/c1-10(16(21)20-12-4-6-13(23-2)7-5-12)24-17(22)14-8-3-11(19)9-15(14)18/h3-10H,1-2H3,(H,20,21)/t10-/m1/s1
InChIKeyBBRFFLCHINVLKD-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

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Related Compounds

[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 41095814
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490933
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837494
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837465
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 41089045
2-bromo-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 9191814
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887625
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 55393655
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837449
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837440
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837439
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 46613799

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (CID 8975416) is [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is COc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(F)cc2Br)cc1.
What is the InChIKey of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The InChIKey is BBRFFLCHINVLKD-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H15BrFNO4/c1-10(16(21)20-12-4-6-13(23-2)7-5-12)24-17(22)14-8-3-11(19)9-15(14)18/h3-10H,1-2H3,(H,20,21)/t10-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-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-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8975416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).