3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-thiophen-2-ylpropanoic acid

C11H12FNO5S2 — CID 168713311

IUPAC3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(c1cccs1)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C11H12FNO5S2/c12-20(17,18)7-4-10(14)13(6-7)8(5-11(15)16)9-2-1-3-19-9/h1-3,7-8H,4-6H2,(H,15,16)
InChIKeyFVRZMBOISDIENQ-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.16
Rot. Bonds5

About 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-thiophen-2-ylpropanoic acid

3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-thiophen-2-ylpropanoic acid (PubChem CID 168713311) has the molecular formula C11H12FNO5S2 and a molecular weight of 321.35 g/mol. Its IUPAC name is 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-thiophen-2-ylpropanoic acid
PubChem CID168713311
Molecular FormulaC11H12FNO5S2
Molecular Weight321.35 g/mol
Exact Mass321.01
IUPAC Name3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(c1cccs1)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C11H12FNO5S2/c12-20(17,18)7-4-10(14)13(6-7)8(5-11(15)16)9-2-1-3-19-9/h1-3,7-8H,4-6H2,(H,15,16)
InChIKeyFVRZMBOISDIENQ-UHFFFAOYSA-N
XLogP1.16
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-thiophen-2-ylpropanoic acid (CID 168713311) is 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-thiophen-2-ylpropanoic acid is O=C(O)CC(c1cccs1)N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-thiophen-2-ylpropanoic acid?
The InChIKey is FVRZMBOISDIENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5S2/c12-20(17,18)7-4-10(14)13(6-7)8(5-11(15)16)9-2-1-3-19-9/h1-3,7-8H,4-6H2,(H,15,16).
What are the key properties of 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-thiophen-2-ylpropanoic acid?
3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-thiophen-2-ylpropanoic acid has a molecular weight of 321.35 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 168713311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).