[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

C16H14F2N2O4 — CID 9386391

IUPAC[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C16H14F2N2O4/c1-8(21)10-5-14(19-7-10)16(23)24-9(2)15(22)20-13-4-3-11(17)6-12(13)18/h3-7,9,19H,1-2H3,(H,20,22)/t9-/m0/s1
InChIKeyNHOJXTXFPZOYSA-VIFPVBQESA-N
MW336.29 g/mol
LogP2.68
Rot. Bonds5

About [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9386391) has the molecular formula C16H14F2N2O4 and a molecular weight of 336.29 g/mol. Its IUPAC name is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9386391
Molecular FormulaC16H14F2N2O4
Molecular Weight336.29 g/mol
Exact Mass336.09
IUPAC Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C16H14F2N2O4/c1-8(21)10-5-14(19-7-10)16(23)24-9(2)15(22)20-13-4-3-11(17)6-12(13)18/h3-7,9,19H,1-2H3,(H,20,22)/t9-/m0/s1
InChIKeyNHOJXTXFPZOYSA-VIFPVBQESA-N
XLogP2.68
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386394
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385826
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385587
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385568
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386378
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385595
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46619659
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994657
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386122
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17394543
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 8950941
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291578

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9386391) is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2F)c1.
What is the InChIKey of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is NHOJXTXFPZOYSA-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14F2N2O4/c1-8(21)10-5-14(19-7-10)16(23)24-9(2)15(22)20-13-4-3-11(17)6-12(13)18/h3-7,9,19H,1-2H3,(H,20,22)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 336.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9386391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).