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

C17H17FN2O3 — CID 78070879

IUPACmethyl 2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(c2cc(C)n(-c3ccc(F)cc3)c2C)=N1
InChIInChI=1S/C17H17FN2O3/c1-10-8-14(16-19-15(9-23-16)17(21)22-3)11(2)20(10)13-6-4-12(18)5-7-13/h4-8,15H,9H2,1-3H3
InChIKeyRIWRQJDQRQUGKI-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.55
Rot. Bonds3

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

methyl 2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 78070879) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is methyl 2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID78070879
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Namemethyl 2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(c2cc(C)n(-c3ccc(F)cc3)c2C)=N1
InChIInChI=1S/C17H17FN2O3/c1-10-8-14(16-19-15(9-23-16)17(21)22-3)11(2)20(10)13-6-4-12(18)5-7-13/h4-8,15H,9H2,1-3H3
InChIKeyRIWRQJDQRQUGKI-UHFFFAOYSA-N
XLogP2.55
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 78070879) is methyl 2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)C1COC(c2cc(C)n(-c3ccc(F)cc3)c2C)=N1.
What is the InChIKey of methyl 2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is RIWRQJDQRQUGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-10-8-14(16-19-15(9-23-16)17(21)22-3)11(2)20(10)13-6-4-12(18)5-7-13/h4-8,15H,9H2,1-3H3.
What are the key properties of methyl 2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 316.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 78070879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).