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3-[3-(3-bromo-4-fluorophenyl)-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one

C14H12BrFN2O3 — CID 170350588

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[3-(3-bromo-4-fluorophenyl)-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(c2cc(-c3ccc(F)c(Br)c3)no2)C1=O
InChIInChI=1S/C14H12BrFN2O3/c1-18-5-4-14(20,13(18)19)12-7-11(17-21-12)8-2-3-10(16)9(15)6-8/h2-3,6-7,20H,4-5H2,1H3
InChIKeyQLHFBCCEBLEBRW-UHFFFAOYSA-N
MW355.16 g/mol
LogP2.29
Rot. Bonds2

About 3-[3-(3-bromo-4-fluorophenyl)-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one

3-[3-(3-bromo-4-fluorophenyl)-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170350588) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is 3-[3-(3-bromo-4-fluorophenyl)-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-(3-bromo-4-fluorophenyl)-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170350588
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name3-[3-(3-bromo-4-fluorophenyl)-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(c2cc(-c3ccc(F)c(Br)c3)no2)C1=O
InChIInChI=1S/C14H12BrFN2O3/c1-18-5-4-14(20,13(18)19)12-7-11(17-21-12)8-2-3-10(16)9(15)6-8/h2-3,6-7,20H,4-5H2,1H3
InChIKeyQLHFBCCEBLEBRW-UHFFFAOYSA-N
XLogP2.29
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromo-4-fluorophenyl)-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[3-(3-bromo-4-fluorophenyl)-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170350588) is 3-[3-(3-bromo-4-fluorophenyl)-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[3-(3-bromo-4-fluorophenyl)-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[3-(3-bromo-4-fluorophenyl)-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CCC(O)(c2cc(-c3ccc(F)c(Br)c3)no2)C1=O.
What is the InChIKey of 3-[3-(3-bromo-4-fluorophenyl)-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is QLHFBCCEBLEBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c1-18-5-4-14(20,13(18)19)12-7-11(17-21-12)8-2-3-10(16)9(15)6-8/h2-3,6-7,20H,4-5H2,1H3.
What are the key properties of 3-[3-(3-bromo-4-fluorophenyl)-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
3-[3-(3-bromo-4-fluorophenyl)-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 355.16 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromo-4-fluorophenyl)-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170350588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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