benzyl 3-[3-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate

C21H21BrFNO5S — CID 123201009

IUPACbenzyl 3-[3-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
SMILESCC(CC1CC(c2ccc(Br)cc2F)=NO1)(C(=O)OCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C21H21BrFNO5S/c1-21(30(2,26)27,20(25)28-13-14-6-4-3-5-7-14)12-16-11-19(24-29-16)17-9-8-15(22)10-18(17)23/h3-10,16H,11-13H2,1-2H3
InChIKeyJBBYZIBWJFPNKF-UHFFFAOYSA-N
MW498.37 g/mol
LogP4.02
Rot. Bonds7

About benzyl 3-[3-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate

benzyl 3-[3-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate (PubChem CID 123201009) has the molecular formula C21H21BrFNO5S and a molecular weight of 498.37 g/mol. Its IUPAC name is benzyl 3-[3-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[3-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
PubChem CID123201009
Molecular FormulaC21H21BrFNO5S
Molecular Weight498.37 g/mol
Exact Mass497.03
IUPAC Namebenzyl 3-[3-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
SMILESCC(CC1CC(c2ccc(Br)cc2F)=NO1)(C(=O)OCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C21H21BrFNO5S/c1-21(30(2,26)27,20(25)28-13-14-6-4-3-5-7-14)12-16-11-19(24-29-16)17-9-8-15(22)10-18(17)23/h3-10,16H,11-13H2,1-2H3
InChIKeyJBBYZIBWJFPNKF-UHFFFAOYSA-N
XLogP4.02
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate?
The IUPAC name of benzyl 3-[3-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate (CID 123201009) is benzyl 3-[3-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate.
What is the SMILES notation for benzyl 3-[3-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate?
The canonical SMILES for benzyl 3-[3-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate is CC(CC1CC(c2ccc(Br)cc2F)=NO1)(C(=O)OCc1ccccc1)S(C)(=O)=O.
What is the InChIKey of benzyl 3-[3-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate?
The InChIKey is JBBYZIBWJFPNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFNO5S/c1-21(30(2,26)27,20(25)28-13-14-6-4-3-5-7-14)12-16-11-19(24-29-16)17-9-8-15(22)10-18(17)23/h3-10,16H,11-13H2,1-2H3.
What are the key properties of benzyl 3-[3-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate?
benzyl 3-[3-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate has a molecular weight of 498.37 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate is sourced from PubChem (CID 123201009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).