methyl 3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate

C11H9F2NO3 — CID 90074114

IUPACmethyl 3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1CON=C1c1ccc(F)c(F)c1
InChIInChI=1S/C11H9F2NO3/c1-16-11(15)7-5-17-14-10(7)6-2-3-8(12)9(13)4-6/h2-4,7H,5H2,1H3
InChIKeyBNJSZMOWKHHAMU-UHFFFAOYSA-N
MW241.19 g/mol
LogP1.49
Rot. Bonds2

About methyl 3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate

methyl 3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 90074114) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is methyl 3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
PubChem CID90074114
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Namemethyl 3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1CON=C1c1ccc(F)c(F)c1
InChIInChI=1S/C11H9F2NO3/c1-16-11(15)7-5-17-14-10(7)6-2-3-8(12)9(13)4-6/h2-4,7H,5H2,1H3
InChIKeyBNJSZMOWKHHAMU-UHFFFAOYSA-N
XLogP1.49
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (CID 90074114) is methyl 3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is COC(=O)C1CON=C1c1ccc(F)c(F)c1.
What is the InChIKey of methyl 3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The InChIKey is BNJSZMOWKHHAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO3/c1-16-11(15)7-5-17-14-10(7)6-2-3-8(12)9(13)4-6/h2-4,7H,5H2,1H3.
What are the key properties of methyl 3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
methyl 3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate has a molecular weight of 241.19 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 90074114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).