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

C10H16FNO5S — CID 168674710

IUPAC(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H16FNO5S/c1-6(2)9(10(14)15)12-4-7(3-8(12)13)5-18(11,16)17/h6-7,9H,3-5H2,1-2H3,(H,14,15)/t7?,9-/m0/s1
InChIKeyJTUFVOYROLULMS-NETXQHHPSA-N
MW281.31 g/mol
LogP0.24
Rot. Bonds5

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

(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 168674710) has the molecular formula C10H16FNO5S and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID168674710
Molecular FormulaC10H16FNO5S
Molecular Weight281.31 g/mol
Exact Mass281.07
IUPAC Name(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H16FNO5S/c1-6(2)9(10(14)15)12-4-7(3-8(12)13)5-18(11,16)17/h6-7,9H,3-5H2,1-2H3,(H,14,15)/t7?,9-/m0/s1
InChIKeyJTUFVOYROLULMS-NETXQHHPSA-N
XLogP0.24
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid (CID 168674710) is (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is JTUFVOYROLULMS-NETXQHHPSA-N. The full InChI is InChI=1S/C10H16FNO5S/c1-6(2)9(10(14)15)12-4-7(3-8(12)13)5-18(11,16)17/h6-7,9H,3-5H2,1-2H3,(H,14,15)/t7?,9-/m0/s1.
What are the key properties of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid?
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 168674710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).