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

C15H15BrFNO3 — CID 71535438

IUPACmethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]propanoate
SMILESCOC(=O)CCC1=CCN(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C15H15BrFNO3/c1-21-14(19)5-3-10-6-7-18(15(10)20)9-11-2-4-12(16)8-13(11)17/h2,4,6,8H,3,5,7,9H2,1H3
InChIKeyFSWBDWQDOVJWEZ-UHFFFAOYSA-N
MW356.19 g/mol
LogP2.81
Rot. Bonds5

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

methyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]propanoate (PubChem CID 71535438) has the molecular formula C15H15BrFNO3 and a molecular weight of 356.19 g/mol. Its IUPAC name is methyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]propanoate
PubChem CID71535438
Molecular FormulaC15H15BrFNO3
Molecular Weight356.19 g/mol
Exact Mass355.02
IUPAC Namemethyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]propanoate
SMILESCOC(=O)CCC1=CCN(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C15H15BrFNO3/c1-21-14(19)5-3-10-6-7-18(15(10)20)9-11-2-4-12(16)8-13(11)17/h2,4,6,8H,3,5,7,9H2,1H3
InChIKeyFSWBDWQDOVJWEZ-UHFFFAOYSA-N
XLogP2.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[1-[2-(4-chlorophenyl)ethyl]-5-oxo-2H-pyrrol-4-yl]propanoate
CID 71535731
methyl 3-(4-bromo-2-hydroxyphenyl)propanoate
CID 154733783
methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111604278
methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111604277
methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473827
methyl 2-[(4-bromo-2-fluorophenyl)methyl-methylamino]acetate
CID 60670448
2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 51239949
methyl 3-[6-oxo-1-(2-phenylethyl)-2,3-dihydropyridin-5-yl]propanoate
CID 16720445
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate
CID 146010769
1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
CID 63101118
methyl 3-(2-bromo-4-fluorophenyl)propanoate
CID 12047938

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]propanoate (CID 71535438) is methyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]propanoate is COC(=O)CCC1=CCN(Cc2ccc(Br)cc2F)C1=O.
What is the InChIKey of methyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]propanoate?
The InChIKey is FSWBDWQDOVJWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO3/c1-21-14(19)5-3-10-6-7-18(15(10)20)9-11-2-4-12(16)8-13(11)17/h2,4,6,8H,3,5,7,9H2,1H3.
What are the key properties of methyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]propanoate?
methyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]propanoate has a molecular weight of 356.19 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]propanoate is sourced from PubChem (CID 71535438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).