[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

C16H14FN3O6 — CID 9385833

IUPAC[(2R)-1-(4-fluoro-3-nitroanilino)-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)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H14FN3O6/c1-8(21)10-5-13(18-7-10)16(23)26-9(2)15(22)19-11-3-4-12(17)14(6-11)20(24)25/h3-7,9,18H,1-2H3,(H,19,22)/t9-/m1/s1
InChIKeyNFTMPNOBEOVMSL-SECBINFHSA-N
MW363.30 g/mol
LogP2.45
Rot. Bonds6

About [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385833) has the molecular formula C16H14FN3O6 and a molecular weight of 363.30 g/mol. Its IUPAC name is [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385833
Molecular FormulaC16H14FN3O6
Molecular Weight363.30 g/mol
Exact Mass363.09
IUPAC Name[(2R)-1-(4-fluoro-3-nitroanilino)-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)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H14FN3O6/c1-8(21)10-5-13(18-7-10)16(23)26-9(2)15(22)19-11-3-4-12(17)14(6-11)20(24)25/h3-7,9,18H,1-2H3,(H,19,22)/t9-/m1/s1
InChIKeyNFTMPNOBEOVMSL-SECBINFHSA-N
XLogP2.45
TPSA131.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385568
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46790213
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385826
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 46627597
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386404
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385582
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386394
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385595
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7798013
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172219
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172217

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385833) is [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2R)-1-(4-fluoro-3-nitroanilino)-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)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is NFTMPNOBEOVMSL-SECBINFHSA-N. The full InChI is InChI=1S/C16H14FN3O6/c1-8(21)10-5-13(18-7-10)16(23)26-9(2)15(22)19-11-3-4-12(17)14(6-11)20(24)25/h3-7,9,18H,1-2H3,(H,19,22)/t9-/m1/s1.
What are the key properties of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 363.30 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).