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

C16H20FNO4 — CID 135845047

IUPAC2,2-dimethylpropyl 2-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCC(C)(C)COC(=O)CC1CC(c2ccc(O)c(F)c2)=NO1
InChIInChI=1S/C16H20FNO4/c1-16(2,3)9-21-15(20)8-11-7-13(18-22-11)10-4-5-14(19)12(17)6-10/h4-6,11,19H,7-9H2,1-3H3
InChIKeyDATAZFQRJUJYCR-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.00
Rot. Bonds4

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

2,2-dimethylpropyl 2-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate (PubChem CID 135845047) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
PubChem CID135845047
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name2,2-dimethylpropyl 2-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCC(C)(C)COC(=O)CC1CC(c2ccc(O)c(F)c2)=NO1
InChIInChI=1S/C16H20FNO4/c1-16(2,3)9-21-15(20)8-11-7-13(18-22-11)10-4-5-14(19)12(17)6-10/h4-6,11,19H,7-9H2,1-3H3
InChIKeyDATAZFQRJUJYCR-UHFFFAOYSA-N
XLogP3.00
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The IUPAC name of 2,2-dimethylpropyl 2-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate (CID 135845047) is 2,2-dimethylpropyl 2-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for 2,2-dimethylpropyl 2-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The canonical SMILES for 2,2-dimethylpropyl 2-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate is CC(C)(C)COC(=O)CC1CC(c2ccc(O)c(F)c2)=NO1.
What is the InChIKey of 2,2-dimethylpropyl 2-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The InChIKey is DATAZFQRJUJYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-16(2,3)9-21-15(20)8-11-7-13(18-22-11)10-4-5-14(19)12(17)6-10/h4-6,11,19H,7-9H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 2-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
2,2-dimethylpropyl 2-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate has a molecular weight of 309.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-[3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 135845047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).