1-(1-cyanobutan-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

C9H13FN2O3S — CID 168713193

IUPAC1-(1-cyanobutan-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCCC(CC#N)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H13FN2O3S/c1-2-7(3-4-11)12-6-8(5-9(12)13)16(10,14)15/h7-8H,2-3,5-6H2,1H3
InChIKeyMZNMURQRMUUOPX-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.58
Rot. Bonds4

About 1-(1-cyanobutan-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(1-cyanobutan-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713193) has the molecular formula C9H13FN2O3S and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(1-cyanobutan-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(1-cyanobutan-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713193
Molecular FormulaC9H13FN2O3S
Molecular Weight248.28 g/mol
Exact Mass248.06
IUPAC Name1-(1-cyanobutan-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCCC(CC#N)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H13FN2O3S/c1-2-7(3-4-11)12-6-8(5-9(12)13)16(10,14)15/h7-8H,2-3,5-6H2,1H3
InChIKeyMZNMURQRMUUOPX-UHFFFAOYSA-N
XLogP0.58
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]pentanenitrile
CID 168658823
5-oxo-1-pentan-3-ylpyrrolidine-3-sulfonyl chloride
CID 168711154
1-(1-aminopentan-3-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168716523
1-benzhydryl-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714742
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
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168713114
1-(2,2-dimethylpropyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713447
(2S,3S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-hydroxybutanoic acid
CID 168713040
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-4-methylsulfinylbutanoic acid
CID 168713039
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713150
5-oxo-1-(1-pyridin-4-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168713177

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanobutan-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(1-cyanobutan-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713193) is 1-(1-cyanobutan-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(1-cyanobutan-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(1-cyanobutan-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride is CCC(CC#N)N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 1-(1-cyanobutan-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is MZNMURQRMUUOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O3S/c1-2-7(3-4-11)12-6-8(5-9(12)13)16(10,14)15/h7-8H,2-3,5-6H2,1H3.
What are the key properties of 1-(1-cyanobutan-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(1-cyanobutan-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 248.28 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanobutan-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).