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

C9H14FNO5S — CID 168674721

IUPAC3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropanoic acid
SMILESCC(CN1CC(CS(=O)(=O)F)CC1=O)C(=O)O
InChIInChI=1S/C9H14FNO5S/c1-6(9(13)14)3-11-4-7(2-8(11)12)5-17(10,15)16/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyBLKJBLHOEGZQEO-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.15
Rot. Bonds5

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

3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropanoic acid (PubChem CID 168674721) has the molecular formula C9H14FNO5S and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropanoic acid
PubChem CID168674721
Molecular FormulaC9H14FNO5S
Molecular Weight267.28 g/mol
Exact Mass267.06
IUPAC Name3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropanoic acid
SMILESCC(CN1CC(CS(=O)(=O)F)CC1=O)C(=O)O
InChIInChI=1S/C9H14FNO5S/c1-6(9(13)14)3-11-4-7(2-8(11)12)5-17(10,15)16/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyBLKJBLHOEGZQEO-UHFFFAOYSA-N
XLogP-0.15
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropanoic acid (CID 168674721) is 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropanoic acid is CC(CN1CC(CS(=O)(=O)F)CC1=O)C(=O)O.
What is the InChIKey of 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropanoic acid?
The InChIKey is BLKJBLHOEGZQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO5S/c1-6(9(13)14)3-11-4-7(2-8(11)12)5-17(10,15)16/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropanoic acid?
3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropanoic acid has a molecular weight of 267.28 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 168674721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).