3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid

C10H16FNO5S — CID 168713105

IUPAC3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C10H16FNO5S/c1-6(2)8(4-10(14)15)12-5-7(3-9(12)13)18(11,16)17/h6-8H,3-5H2,1-2H3,(H,14,15)
InChIKeyBKHBNTVBYPENAG-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.39
Rot. Bonds5

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

3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid (PubChem CID 168713105) has the molecular formula C10H16FNO5S and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid
PubChem CID168713105
Molecular FormulaC10H16FNO5S
Molecular Weight281.31 g/mol
Exact Mass281.07
IUPAC Name3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C10H16FNO5S/c1-6(2)8(4-10(14)15)12-5-7(3-9(12)13)18(11,16)17/h6-8H,3-5H2,1-2H3,(H,14,15)
InChIKeyBKHBNTVBYPENAG-UHFFFAOYSA-N
XLogP0.39
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 ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168713114
(2S,3S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-hydroxybutanoic acid
CID 168713040
3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid
CID 168695626
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-hydroxybutanoic acid
CID 168713395
3-(4-chlorophenyl)-3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168713303
(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)-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
1-benzhydryl-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714742
5-oxo-1-(1-pyridin-4-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168713177
2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-(4-methoxyphenyl)acetic acid
CID 168713247

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid?
The IUPAC name of 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid (CID 168713105) is 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid.
What is the SMILES notation for 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid?
The canonical SMILES for 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid is CC(C)C(CC(=O)O)N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid?
The InChIKey is BKHBNTVBYPENAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO5S/c1-6(2)8(4-10(14)15)12-5-7(3-9(12)13)18(11,16)17/h6-8H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid?
3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylpentanoic acid is sourced from PubChem (CID 168713105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).