[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate

C18H18FNO3 — CID 2511242

IUPAC[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate
SMILESCc1cc(C(=O)COC(=O)C2CC2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C18H18FNO3/c1-11-8-16(17(21)10-23-18(22)13-6-7-13)12(2)20(11)15-5-3-4-14(19)9-15/h3-5,8-9,13H,6-7,10H2,1-2H3
InChIKeyOJNQPJMQSDNKKM-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.37
Rot. Bonds5

About [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate

[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate (PubChem CID 2511242) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate
PubChem CID2511242
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate
SMILESCc1cc(C(=O)COC(=O)C2CC2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C18H18FNO3/c1-11-8-16(17(21)10-23-18(22)13-6-7-13)12(2)20(11)15-5-3-4-14(19)9-15/h3-5,8-9,13H,6-7,10H2,1-2H3
InChIKeyOJNQPJMQSDNKKM-UHFFFAOYSA-N
XLogP3.37
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 46609709
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55943711
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18204185
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46695935
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7225144
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 40623326
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
CID 7654382
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 7259436
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580224
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 40567889
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-oxolane-2-carboxylate
CID 51429787
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2588033

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate?
The IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate (CID 2511242) is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate?
The canonical SMILES for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate is Cc1cc(C(=O)COC(=O)C2CC2)c(C)n1-c1cccc(F)c1.
What is the InChIKey of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate?
The InChIKey is OJNQPJMQSDNKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-11-8-16(17(21)10-23-18(22)13-6-7-13)12(2)20(11)15-5-3-4-14(19)9-15/h3-5,8-9,13H,6-7,10H2,1-2H3.
What are the key properties of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate?
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate has a molecular weight of 315.34 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate is sourced from PubChem (CID 2511242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).