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

C10H16FNO6S2 — CID 168674635

IUPAC(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfinylbutanoic acid
SMILESCS(=O)CC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H16FNO6S2/c1-19(16)3-2-8(10(14)15)12-5-7(4-9(12)13)6-20(11,17)18/h7-8H,2-6H2,1H3,(H,14,15)/t7?,8-,19?/m0/s1
InChIKeyATQIFCBEIPNERU-FSAFUPEZSA-N
MW329.37 g/mol
LogP-0.64
Rot. Bonds7

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

(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfinylbutanoic acid (PubChem CID 168674635) has the molecular formula C10H16FNO6S2 and a molecular weight of 329.37 g/mol. Its IUPAC name is (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfinylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfinylbutanoic acid
PubChem CID168674635
Molecular FormulaC10H16FNO6S2
Molecular Weight329.37 g/mol
Exact Mass329.04
IUPAC Name(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfinylbutanoic acid
SMILESCS(=O)CC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H16FNO6S2/c1-19(16)3-2-8(10(14)15)12-5-7(4-9(12)13)6-20(11,17)18/h7-8H,2-6H2,1H3,(H,14,15)/t7?,8-,19?/m0/s1
InChIKeyATQIFCBEIPNERU-FSAFUPEZSA-N
XLogP-0.64
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfinylbutanoic acid?
The IUPAC name of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfinylbutanoic acid (CID 168674635) is (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfinylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfinylbutanoic acid?
The canonical SMILES for (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfinylbutanoic acid is CS(=O)CC[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]-4-methylsulfinylbutanoic acid?
The InChIKey is ATQIFCBEIPNERU-FSAFUPEZSA-N. The full InChI is InChI=1S/C10H16FNO6S2/c1-19(16)3-2-8(10(14)15)12-5-7(4-9(12)13)6-20(11,17)18/h7-8H,2-6H2,1H3,(H,14,15)/t7?,8-,19?/m0/s1.
What are the key properties of (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfinylbutanoic acid?
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfinylbutanoic acid has a molecular weight of 329.37 g/mol, XLogP of -0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylsulfinylbutanoic acid is sourced from PubChem (CID 168674635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).