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

C12H12FNO4 — CID 123303269

IUPACmethyl 2-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCOC(=O)C[C@H]1C=C(c2ccc(O)c(F)c2)NO1
InChIInChI=1S/C12H12FNO4/c1-17-12(16)6-8-5-10(14-18-8)7-2-3-11(15)9(13)4-7/h2-5,8,14-15H,6H2,1H3/t8-/m1/s1
InChIKeyZGRPYLHBBOAEMU-MRVPVSSYSA-N
MW253.23 g/mol
LogP1.34
Rot. Bonds3

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

methyl 2-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate (PubChem CID 123303269) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is methyl 2-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate
PubChem CID123303269
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Namemethyl 2-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCOC(=O)C[C@H]1C=C(c2ccc(O)c(F)c2)NO1
InChIInChI=1S/C12H12FNO4/c1-17-12(16)6-8-5-10(14-18-8)7-2-3-11(15)9(13)4-7/h2-5,8,14-15H,6H2,1H3/t8-/m1/s1
InChIKeyZGRPYLHBBOAEMU-MRVPVSSYSA-N
XLogP1.34
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate?
The IUPAC name of methyl 2-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate (CID 123303269) is methyl 2-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate?
The canonical SMILES for methyl 2-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate is COC(=O)C[C@H]1C=C(c2ccc(O)c(F)c2)NO1.
What is the InChIKey of methyl 2-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate?
The InChIKey is ZGRPYLHBBOAEMU-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-17-12(16)6-8-5-10(14-18-8)7-2-3-11(15)9(13)4-7/h2-5,8,14-15H,6H2,1H3/t8-/m1/s1.
What are the key properties of methyl 2-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate?
methyl 2-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate has a molecular weight of 253.23 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 123303269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).