[(3S,4R)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C7H12FNO3S — CID 125452565

IUPAC[(3S,4R)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESC[C@H]1CNC(=O)[C@@]1(C)CS(=O)(=O)F
InChIInChI=1S/C7H12FNO3S/c1-5-3-9-6(10)7(5,2)4-13(8,11)12/h5H,3-4H2,1-2H3,(H,9,10)/t5-,7-/m0/s1
InChIKeyHQWUPHGGDCFDDG-FSPLSTOPSA-N
MW209.24 g/mol
LogP0.06
Rot. Bonds2

About [(3S,4R)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[(3S,4R)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 125452565) has the molecular formula C7H12FNO3S and a molecular weight of 209.24 g/mol. Its IUPAC name is [(3S,4R)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[(3S,4R)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID125452565
Molecular FormulaC7H12FNO3S
Molecular Weight209.24 g/mol
Exact Mass209.05
IUPAC Name[(3S,4R)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESC[C@H]1CNC(=O)[C@@]1(C)CS(=O)(=O)F
InChIInChI=1S/C7H12FNO3S/c1-5-3-9-6(10)7(5,2)4-13(8,11)12/h5H,3-4H2,1-2H3,(H,9,10)/t5-,7-/m0/s1
InChIKeyHQWUPHGGDCFDDG-FSPLSTOPSA-N
XLogP0.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 125452555
[(3R,4S)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 125452567
[(3S,4S)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 125452569
5-Oxopyrrolidine-3-sulfonyl fluoride
CID 131071626
(3,4-Dimethyl-2-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 131492641
[1-(3-Amino-2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675139
[1-(3-Acetamidopropyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675213
[1-(2-Acetamidoethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675214
[1-[3-(Ethylamino)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675316
[1-[2-(Ethylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675317
[1-[3-[3-Aminopropyl(methyl)amino]propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675467
[1-[3-(Methylamino)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675483

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [(3S,4R)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 125452565) is [(3S,4R)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [(3S,4R)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [(3S,4R)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride is C[C@H]1CNC(=O)[C@@]1(C)CS(=O)(=O)F.
What is the InChIKey of [(3S,4R)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is HQWUPHGGDCFDDG-FSPLSTOPSA-N. The full InChI is InChI=1S/C7H12FNO3S/c1-5-3-9-6(10)7(5,2)4-13(8,11)12/h5H,3-4H2,1-2H3,(H,9,10)/t5-,7-/m0/s1.
What are the key properties of [(3S,4R)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[(3S,4R)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 209.24 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-dimethyl-2-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 125452565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).