methyl 3-[1-[2-(2-fluorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate

C16H18FNO3 — CID 57443418

IUPACmethyl 3-[1-[2-(2-fluorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate
SMILESCOC(=O)CCC1=CCN(CCc2ccccc2F)C1=O
InChIInChI=1S/C16H18FNO3/c1-21-15(19)7-6-13-9-11-18(16(13)20)10-8-12-4-2-3-5-14(12)17/h2-5,9H,6-8,10-11H2,1H3
InChIKeyNLEFPELFDXJNBF-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.09
Rot. Bonds6

About methyl 3-[1-[2-(2-fluorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate

methyl 3-[1-[2-(2-fluorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate (PubChem CID 57443418) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is methyl 3-[1-[2-(2-fluorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-(2-fluorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate
PubChem CID57443418
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Namemethyl 3-[1-[2-(2-fluorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate
SMILESCOC(=O)CCC1=CCN(CCc2ccccc2F)C1=O
InChIInChI=1S/C16H18FNO3/c1-21-15(19)7-6-13-9-11-18(16(13)20)10-8-12-4-2-3-5-14(12)17/h2-5,9H,6-8,10-11H2,1H3
InChIKeyNLEFPELFDXJNBF-UHFFFAOYSA-N
XLogP2.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-[1-[2-(2-fluorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-(2-fluorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[2-(2-fluorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate (CID 57443418) is methyl 3-[1-[2-(2-fluorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[2-(2-fluorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[2-(2-fluorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate is COC(=O)CCC1=CCN(CCc2ccccc2F)C1=O.
What is the InChIKey of methyl 3-[1-[2-(2-fluorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate?
The InChIKey is NLEFPELFDXJNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-21-15(19)7-6-13-9-11-18(16(13)20)10-8-12-4-2-3-5-14(12)17/h2-5,9H,6-8,10-11H2,1H3.
What are the key properties of methyl 3-[1-[2-(2-fluorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate?
methyl 3-[1-[2-(2-fluorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate has a molecular weight of 291.32 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-(2-fluorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate is sourced from PubChem (CID 57443418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).