[5-oxo-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]methanesulfonyl fluoride

C13H13F4NO3S — CID 168674879

IUPAC[5-oxo-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H13F4NO3S/c14-13(15,16)12(10-4-2-1-3-5-10)18-7-9(6-11(18)19)8-22(17,20)21/h1-5,9,12H,6-8H2
InChIKeyFBSAMHQDJOJMGH-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.44
Rot. Bonds4

About [5-oxo-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]methanesulfonyl fluoride

[5-oxo-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674879) has the molecular formula C13H13F4NO3S and a molecular weight of 339.31 g/mol. Its IUPAC name is [5-oxo-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[5-oxo-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674879
Molecular FormulaC13H13F4NO3S
Molecular Weight339.31 g/mol
Exact Mass339.06
IUPAC Name[5-oxo-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H13F4NO3S/c14-13(15,16)12(10-4-2-1-3-5-10)18-7-9(6-11(18)19)8-22(17,20)21/h1-5,9,12H,6-8H2
InChIKeyFBSAMHQDJOJMGH-UHFFFAOYSA-N
XLogP2.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(hydroxymethyl)-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-2-one
CID 168661728
[1-(4-methyl-4-phenylpentan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674714
(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168675162
(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid
CID 168674696
(2S)-3-(2-bromophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168675007
methyl (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168674837
(1-butan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168674784
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-hydroxypropanoic acid
CID 168674925
[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676424
3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid
CID 168674848
3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674933
(2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168675004

Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [5-oxo-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674879) is [5-oxo-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [5-oxo-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [5-oxo-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1C(c1ccccc1)C(F)(F)F.
What is the InChIKey of [5-oxo-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is FBSAMHQDJOJMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3S/c14-13(15,16)12(10-4-2-1-3-5-10)18-7-9(6-11(18)19)8-22(17,20)21/h1-5,9,12H,6-8H2.
What are the key properties of [5-oxo-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]methanesulfonyl fluoride?
[5-oxo-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 339.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).