[(1R)-2-oxocyclopentyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C14H12BrFO3 — CID 9116825

IUPAC[(1R)-2-oxocyclopentyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Br)ccc1F)O[C@@H]1CCCC1=O
InChIInChI=1S/C14H12BrFO3/c15-10-5-6-11(16)9(8-10)4-7-14(18)19-13-3-1-2-12(13)17/h4-8,13H,1-3H2/b7-4+/t13-/m1/s1
InChIKeyNFPMOCOQOHGEQV-WXJAXGNASA-N
MW327.15 g/mol
LogP3.27
Rot. Bonds3

About [(1R)-2-oxocyclopentyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

[(1R)-2-oxocyclopentyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 9116825) has the molecular formula C14H12BrFO3 and a molecular weight of 327.15 g/mol. Its IUPAC name is [(1R)-2-oxocyclopentyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-2-oxocyclopentyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID9116825
Molecular FormulaC14H12BrFO3
Molecular Weight327.15 g/mol
Exact Mass326.00
IUPAC Name[(1R)-2-oxocyclopentyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Br)ccc1F)O[C@@H]1CCCC1=O
InChIInChI=1S/C14H12BrFO3/c15-10-5-6-11(16)9(8-10)4-7-14(18)19-13-3-1-2-12(13)17/h4-8,13H,1-3H2/b7-4+/t13-/m1/s1
InChIKeyNFPMOCOQOHGEQV-WXJAXGNASA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclopentyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of [(1R)-2-oxocyclopentyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 9116825) is [(1R)-2-oxocyclopentyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(1R)-2-oxocyclopentyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(1R)-2-oxocyclopentyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is O=C(/C=C/c1cc(Br)ccc1F)O[C@@H]1CCCC1=O.
What is the InChIKey of [(1R)-2-oxocyclopentyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is NFPMOCOQOHGEQV-WXJAXGNASA-N. The full InChI is InChI=1S/C14H12BrFO3/c15-10-5-6-11(16)9(8-10)4-7-14(18)19-13-3-1-2-12(13)17/h4-8,13H,1-3H2/b7-4+/t13-/m1/s1.
What are the key properties of [(1R)-2-oxocyclopentyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
[(1R)-2-oxocyclopentyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 327.15 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclopentyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 9116825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).