3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-thiophen-2-ylpropanoic acid

C12H14FNO5S2 — CID 168674907

IUPAC3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(c1cccs1)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H14FNO5S2/c13-21(18,19)7-8-4-11(15)14(6-8)9(5-12(16)17)10-2-1-3-20-10/h1-3,8-9H,4-7H2,(H,16,17)
InChIKeyOWLUMSXJWZEREP-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.41
Rot. Bonds6

About 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-thiophen-2-ylpropanoic acid

3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-thiophen-2-ylpropanoic acid (PubChem CID 168674907) has the molecular formula C12H14FNO5S2 and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-thiophen-2-ylpropanoic acid
PubChem CID168674907
Molecular FormulaC12H14FNO5S2
Molecular Weight335.38 g/mol
Exact Mass335.03
IUPAC Name3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(c1cccs1)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H14FNO5S2/c13-21(18,19)7-8-4-11(15)14(6-8)9(5-12(16)17)10-2-1-3-20-10/h1-3,8-9H,4-7H2,(H,16,17)
InChIKeyOWLUMSXJWZEREP-UHFFFAOYSA-N
XLogP1.41
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-thiophen-2-ylpropanoic acid (CID 168674907) is 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-thiophen-2-ylpropanoic acid is O=C(O)CC(c1cccs1)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-thiophen-2-ylpropanoic acid?
The InChIKey is OWLUMSXJWZEREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S2/c13-21(18,19)7-8-4-11(15)14(6-8)9(5-12(16)17)10-2-1-3-20-10/h1-3,8-9H,4-7H2,(H,16,17).
What are the key properties of 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-thiophen-2-ylpropanoic acid?
3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-thiophen-2-ylpropanoic acid has a molecular weight of 335.38 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 168674907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).