1-(4-cyano-3-methyl-1,2-oxazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

C9H8FN3O4S — CID 168714687

IUPAC1-(4-cyano-3-methyl-1,2-oxazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1noc(N2CC(S(=O)(=O)F)CC2=O)c1C#N
InChIInChI=1S/C9H8FN3O4S/c1-5-7(3-11)9(17-12-5)13-4-6(2-8(13)14)18(10,15)16/h6H,2,4H2,1H3
InChIKeyMDEXLKMTLJSPET-UHFFFAOYSA-N
MW273.25 g/mol
LogP0.26
Rot. Bonds2

About 1-(4-cyano-3-methyl-1,2-oxazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(4-cyano-3-methyl-1,2-oxazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714687) has the molecular formula C9H8FN3O4S and a molecular weight of 273.25 g/mol. Its IUPAC name is 1-(4-cyano-3-methyl-1,2-oxazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(4-cyano-3-methyl-1,2-oxazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714687
Molecular FormulaC9H8FN3O4S
Molecular Weight273.25 g/mol
Exact Mass273.02
IUPAC Name1-(4-cyano-3-methyl-1,2-oxazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1noc(N2CC(S(=O)(=O)F)CC2=O)c1C#N
InChIInChI=1S/C9H8FN3O4S/c1-5-7(3-11)9(17-12-5)13-4-6(2-8(13)14)18(10,15)16/h6H,2,4H2,1H3
InChIKeyMDEXLKMTLJSPET-UHFFFAOYSA-N
XLogP0.26
TPSA104.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-3-methyl-1,2-oxazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(4-cyano-3-methyl-1,2-oxazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714687) is 1-(4-cyano-3-methyl-1,2-oxazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(4-cyano-3-methyl-1,2-oxazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(4-cyano-3-methyl-1,2-oxazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride is Cc1noc(N2CC(S(=O)(=O)F)CC2=O)c1C#N.
What is the InChIKey of 1-(4-cyano-3-methyl-1,2-oxazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is MDEXLKMTLJSPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3O4S/c1-5-7(3-11)9(17-12-5)13-4-6(2-8(13)14)18(10,15)16/h6H,2,4H2,1H3.
What are the key properties of 1-(4-cyano-3-methyl-1,2-oxazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(4-cyano-3-methyl-1,2-oxazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 273.25 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-3-methyl-1,2-oxazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).