[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate

C16H15F2N3O6 — CID 24531419

IUPAC[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C16H15F2N3O6/c1-9(26-15(23)12-7-10(21(24)25)8-20(12)2)14(22)19-11-5-3-4-6-13(11)27-16(17)18/h3-9,16H,1-2H3,(H,19,22)
InChIKeyCPJIVAOCTYOIIW-UHFFFAOYSA-N
MW383.31 g/mol
LogP2.72
Rot. Bonds7

About [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 24531419) has the molecular formula C16H15F2N3O6 and a molecular weight of 383.31 g/mol. Its IUPAC name is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID24531419
Molecular FormulaC16H15F2N3O6
Molecular Weight383.31 g/mol
Exact Mass383.09
IUPAC Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C16H15F2N3O6/c1-9(26-15(23)12-7-10(21(24)25)8-20(12)2)14(22)19-11-5-3-4-6-13(11)27-16(17)18/h3-9,16H,1-2H3,(H,19,22)
InChIKeyCPJIVAOCTYOIIW-UHFFFAOYSA-N
XLogP2.72
TPSA112.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102963
N-[2-(difluoromethoxy)phenyl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 46650196
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103084
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103073
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103085
(2S)-N-[2-(difluoromethoxy)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384278
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504367
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46630049
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7284581
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate
CID 55425996
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 26931332
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540067

Frequently Asked Questions

What is the IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate (CID 24531419) is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate is CC(OC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is CPJIVAOCTYOIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O6/c1-9(26-15(23)12-7-10(21(24)25)8-20(12)2)14(22)19-11-5-3-4-6-13(11)27-16(17)18/h3-9,16H,1-2H3,(H,19,22).
What are the key properties of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate?
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 383.31 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 24531419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).