(5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate

C13H12FNO3 — CID 52515134

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate
SMILESCc1cc(COC(=O)c2ccc(C)c(F)c2)no1
InChIInChI=1S/C13H12FNO3/c1-8-3-4-10(6-12(8)14)13(16)17-7-11-5-9(2)18-15-11/h3-6H,7H2,1-2H3
InChIKeyFEAOZCPGXUYXDQ-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.79
Rot. Bonds3

About (5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate

(5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate (PubChem CID 52515134) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate
PubChem CID52515134
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate
SMILESCc1cc(COC(=O)c2ccc(C)c(F)c2)no1
InChIInChI=1S/C13H12FNO3/c1-8-3-4-10(6-12(8)14)13(16)17-7-11-5-9(2)18-15-11/h3-6H,7H2,1-2H3
InChIKeyFEAOZCPGXUYXDQ-UHFFFAOYSA-N
XLogP2.79
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8679063
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate
CID 16869448
(5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7630410
(5-methyl-1,2-oxazol-3-yl)methyl 3,5-dimethoxybenzoate
CID 8872522
(5-methyl-1,2-oxazol-3-yl)methyl 5,6-dichloropyridine-3-carboxylate
CID 8873138
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate
CID 16869952
(2-fluorophenyl)methyl 3-fluoro-4-methylbenzoate
CID 52515102
(5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 166193298
(5-methyl-1,2-oxazol-3-yl)methyl 3-(ethoxycarbonylamino)benzoate
CID 17418197
(5-methyl-1,2-oxazol-3-yl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8951854
(5-methyl-1,2-oxazol-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 8865947
(5-methyl-1,2-oxazol-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 8937003

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate (CID 52515134) is (5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate is Cc1cc(COC(=O)c2ccc(C)c(F)c2)no1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate?
The InChIKey is FEAOZCPGXUYXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-8-3-4-10(6-12(8)14)13(16)17-7-11-5-9(2)18-15-11/h3-6H,7H2,1-2H3.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate?
(5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate has a molecular weight of 249.24 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 52515134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).