methyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-fluorophenyl)propanoate

C16H18FNO2 — CID 3842006

IUPACmethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(c1ccc(F)cc1)n1c(C)ccc1C
InChIInChI=1S/C16H18FNO2/c1-11-4-5-12(2)18(11)15(10-16(19)20-3)13-6-8-14(17)9-7-13/h4-9,15H,10H2,1-3H3
InChIKeyZEOGBFBQBNNAMC-UHFFFAOYSA-N
MW275.32 g/mol
LogP3.40
Rot. Bonds4

About methyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-fluorophenyl)propanoate

methyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-fluorophenyl)propanoate (PubChem CID 3842006) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is methyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-fluorophenyl)propanoate
PubChem CID3842006
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Namemethyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(c1ccc(F)cc1)n1c(C)ccc1C
InChIInChI=1S/C16H18FNO2/c1-11-4-5-12(2)18(11)15(10-16(19)20-3)13-6-8-14(17)9-7-13/h4-9,15H,10H2,1-3H3
InChIKeyZEOGBFBQBNNAMC-UHFFFAOYSA-N
XLogP3.40
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_N(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-fluorophenyl)propanoate (CID 3842006) is methyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-fluorophenyl)propanoate is COC(=O)CC(c1ccc(F)cc1)n1c(C)ccc1C.
What is the InChIKey of methyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-fluorophenyl)propanoate?
The InChIKey is ZEOGBFBQBNNAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2/c1-11-4-5-12(2)18(11)15(10-16(19)20-3)13-6-8-14(17)9-7-13/h4-9,15H,10H2,1-3H3.
What are the key properties of methyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-fluorophenyl)propanoate?
methyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-fluorophenyl)propanoate has a molecular weight of 275.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dimethylpyrrol-1-yl)-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 3842006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).