ethyl 3-[2-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxylate

C16H18FN3O3 — CID 143886164

IUPACethyl 3-[2-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(N3CCC(C)C3)cc2F)no1
InChIInChI=1S/C16H18FN3O3/c1-3-22-16(21)15-18-14(19-23-15)12-5-4-11(8-13(12)17)20-7-6-10(2)9-20/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyVNIBHRWSHCHJHB-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.90
Rot. Bonds4

About ethyl 3-[2-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxylate

ethyl 3-[2-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 143886164) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID143886164
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Nameethyl 3-[2-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(N3CCC(C)C3)cc2F)no1
InChIInChI=1S/C16H18FN3O3/c1-3-22-16(21)15-18-14(19-23-15)12-5-4-11(8-13(12)17)20-7-6-10(2)9-20/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyVNIBHRWSHCHJHB-UHFFFAOYSA-N
XLogP2.90
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxylate (CID 143886164) is ethyl 3-[2-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(-c2ccc(N3CCC(C)C3)cc2F)no1.
What is the InChIKey of ethyl 3-[2-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is VNIBHRWSHCHJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-3-22-16(21)15-18-14(19-23-15)12-5-4-11(8-13(12)17)20-7-6-10(2)9-20/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 3-[2-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-[2-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 319.34 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-4-(3-methylpyrrolidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 143886164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).