1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one

C12H12FNO3 — CID 136629343

IUPAC1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one
SMILESCC(=O)C[C@@H]1CC(c2ccc(O)c(F)c2)=NO1
InChIInChI=1S/C12H12FNO3/c1-7(15)4-9-6-11(14-17-9)8-2-3-12(16)10(13)5-8/h2-3,5,9,16H,4,6H2,1H3/t9-/m1/s1
InChIKeyLDIXQWIEGSUIMD-SECBINFHSA-N
MW237.23 g/mol
LogP2.00
Rot. Bonds3

About 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one

1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one (PubChem CID 136629343) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one
PubChem CID136629343
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one
SMILESCC(=O)C[C@@H]1CC(c2ccc(O)c(F)c2)=NO1
InChIInChI=1S/C12H12FNO3/c1-7(15)4-9-6-11(14-17-9)8-2-3-12(16)10(13)5-8/h2-3,5,9,16H,4,6H2,1H3/t9-/m1/s1
InChIKeyLDIXQWIEGSUIMD-SECBINFHSA-N
XLogP2.00
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one?
The IUPAC name of 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one (CID 136629343) is 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one?
The canonical SMILES for 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one is CC(=O)C[C@@H]1CC(c2ccc(O)c(F)c2)=NO1.
What is the InChIKey of 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one?
The InChIKey is LDIXQWIEGSUIMD-SECBINFHSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-7(15)4-9-6-11(14-17-9)8-2-3-12(16)10(13)5-8/h2-3,5,9,16H,4,6H2,1H3/t9-/m1/s1.
What are the key properties of 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one?
1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one has a molecular weight of 237.23 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one is sourced from PubChem (CID 136629343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).