ethyl 5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylate

C13H14FNO3 — CID 90984218

IUPACethyl 5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=CC(Cc2ccc(F)cc2)ON1
InChIInChI=1S/C13H14FNO3/c1-2-17-13(16)12-8-11(18-15-12)7-9-3-5-10(14)6-4-9/h3-6,8,11,15H,2,7H2,1H3
InChIKeyFUIIGCJERXACJZ-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.72
Rot. Bonds4

About ethyl 5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylate

ethyl 5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 90984218) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID90984218
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Nameethyl 5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=CC(Cc2ccc(F)cc2)ON1
InChIInChI=1S/C13H14FNO3/c1-2-17-13(16)12-8-11(18-15-12)7-9-3-5-10(14)6-4-9/h3-6,8,11,15H,2,7H2,1H3
InChIKeyFUIIGCJERXACJZ-UHFFFAOYSA-N
XLogP1.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylate (CID 90984218) is ethyl 5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=CC(Cc2ccc(F)cc2)ON1.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is FUIIGCJERXACJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-2-17-13(16)12-8-11(18-15-12)7-9-3-5-10(14)6-4-9/h3-6,8,11,15H,2,7H2,1H3.
What are the key properties of ethyl 5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 251.26 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 90984218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).