(3,3-dimethyl-2-oxobutyl) 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate

C16H17FN2O5 — CID 35178094

IUPAC(3,3-dimethyl-2-oxobutyl) 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
SMILESCC(C)(C)C(=O)COC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O
InChIInChI=1S/C16H17FN2O5/c1-16(2,3)12(20)9-23-13(21)8-19-15(22)24-14(18-19)10-4-6-11(17)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyIFEKFRZMCLEOGK-UHFFFAOYSA-N
MW336.32 g/mol
LogP1.80
Rot. Bonds5

About (3,3-dimethyl-2-oxobutyl) 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate

(3,3-dimethyl-2-oxobutyl) 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate (PubChem CID 35178094) has the molecular formula C16H17FN2O5 and a molecular weight of 336.32 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
PubChem CID35178094
Molecular FormulaC16H17FN2O5
Molecular Weight336.32 g/mol
Exact Mass336.11
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
SMILESCC(C)(C)C(=O)COC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O
InChIInChI=1S/C16H17FN2O5/c1-16(2,3)12(20)9-23-13(21)8-19-15(22)24-14(18-19)10-4-6-11(17)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyIFEKFRZMCLEOGK-UHFFFAOYSA-N
XLogP1.80
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate (CID 35178094) is (3,3-dimethyl-2-oxobutyl) 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate is CC(C)(C)C(=O)COC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
The InChIKey is IFEKFRZMCLEOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O5/c1-16(2,3)12(20)9-23-13(21)8-19-15(22)24-14(18-19)10-4-6-11(17)7-5-10/h4-7H,8-9H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
(3,3-dimethyl-2-oxobutyl) 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate has a molecular weight of 336.32 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate is sourced from PubChem (CID 35178094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).