(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid

C9H14FNO5S — CID 168713114

IUPAC(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H14FNO5S/c1-5(2)8(9(13)14)11-4-6(3-7(11)12)17(10,15)16/h5-6,8H,3-4H2,1-2H3,(H,13,14)/t6?,8-/m0/s1
InChIKeyYAXDJXZAPZBDST-XDKWHASVSA-N
MW267.28 g/mol
LogP-0.00
Rot. Bonds4

About (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid

(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid (PubChem CID 168713114) has the molecular formula C9H14FNO5S and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
PubChem CID168713114
Molecular FormulaC9H14FNO5S
Molecular Weight267.28 g/mol
Exact Mass267.06
IUPAC Name(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H14FNO5S/c1-5(2)8(9(13)14)11-4-6(3-7(11)12)17(10,15)16/h5-6,8H,3-4H2,1-2H3,(H,13,14)/t6?,8-/m0/s1
InChIKeyYAXDJXZAPZBDST-XDKWHASVSA-N
XLogP-0.00
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-hydroxybutanoic acid
CID 168713040
(2S)-3-methyl-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)butanoic acid
CID 168716442
3-methyl-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)butanoic acid
CID 168716429
3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid
CID 168713105
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxybutanoic acid
CID 168713395
3-hydroxy-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)butanoic acid
CID 168716351
(2S)-2-(4-amino-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168698750
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylsulfinylbutanoic acid
CID 168713039
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxy-5-oxopentanoic acid
CID 168713239
(2S,3S)-3-methyl-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)pentanoic acid
CID 168716361
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
CID 168713067
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713150

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid (CID 168713114) is (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid?
The InChIKey is YAXDJXZAPZBDST-XDKWHASVSA-N. The full InChI is InChI=1S/C9H14FNO5S/c1-5(2)8(9(13)14)11-4-6(3-7(11)12)17(10,15)16/h5-6,8H,3-4H2,1-2H3,(H,13,14)/t6?,8-/m0/s1.
What are the key properties of (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid?
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid has a molecular weight of 267.28 g/mol, XLogP of -0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 168713114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).