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

C14H12BrFN2O3 — CID 170350588

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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Related Compounds

3-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]benzamide
CID 175964567
3-[3-(furan-2-yl)-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 175964612
(3R)-3-hydroxy-3-[3-[3-(1H-indol-4-yl)phenyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
CID 175964542
3-amino-4-cyclopropyl-6-[4-fluoro-3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxamide
CID 170350861
2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-6,7-dihydro-5H-furo[3,2-c]pyridin-4-one
CID 170350937
6-[3-[5-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-5-methylpyridine-2-carboxamide
CID 170575200
(3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170413300
5-fluoro-1-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]indazole-3-carboxamide
CID 170350822
3-[3-[3-(2-aminoquinazolin-8-yl)phenyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170350733
6-[3-[5-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-4-methoxypyridine-2-carboxamide
CID 170575198
6-[5-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]furan-2-yl]pyridine-2-carboxylic acid
CID 170350528
1-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]imidazo[1,5-a]pyrazine-3-carboxylic acid
CID 170350985

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).