4-[(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]sulfonylbutanenitrile

C16H19FN2O3S — CID 97340131

IUPAC4-[(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]sulfonylbutanenitrile
SMILESN#CCCCS(=O)(=O)N1CCC[C@@H]1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H19FN2O3S/c17-14-7-5-13(6-8-14)16(20)12-15-4-3-10-19(15)23(21,22)11-2-1-9-18/h5-8,15H,1-4,10-12H2/t15-/m1/s1
InChIKeyQUTMHEKDMXDHHI-OAHLLOKOSA-N
MW338.40 g/mol
LogP2.50
Rot. Bonds7

About 4-[(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]sulfonylbutanenitrile

4-[(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]sulfonylbutanenitrile (PubChem CID 97340131) has the molecular formula C16H19FN2O3S and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-[(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]sulfonylbutanenitrile.

Molecular Properties

Compound Name4-[(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]sulfonylbutanenitrile
PubChem CID97340131
Molecular FormulaC16H19FN2O3S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Name4-[(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]sulfonylbutanenitrile
SMILESN#CCCCS(=O)(=O)N1CCC[C@@H]1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H19FN2O3S/c17-14-7-5-13(6-8-14)16(20)12-15-4-3-10-19(15)23(21,22)11-2-1-9-18/h5-8,15H,1-4,10-12H2/t15-/m1/s1
InChIKeyQUTMHEKDMXDHHI-OAHLLOKOSA-N
XLogP2.50
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-ethylsulfonylpyrrolidin-2-yl)-1-(4-fluorophenyl)ethanone
CID 75517519
1-(4-fluorophenyl)-2-(1-pyridin-3-ylsulfonylpyrrolidin-2-yl)ethanone
CID 75517518
2-[(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 97083981
N,N-dimethyl-2-phenacylpyrrolidine-1-sulfonamide
CID 75448267
(2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069693
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
1-(4-fluorophenyl)-2-[1-(piperidin-3-ylmethyl)pyrrolidin-2-yl]ethanone
CID 120854199
2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone
CID 124735960
2-[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone
CID 124735961
2-cyclohexyl-1-(4-fluorophenyl)ethanone
CID 12505091
1-(4-fluorophenyl)-2-[(2S)-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]ethanone
CID 124829655
1-(4-fluorophenyl)-2-pyrrolidin-1-ylsulfonylethanone
CID 16727412

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]sulfonylbutanenitrile?
The IUPAC name of 4-[(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]sulfonylbutanenitrile (CID 97340131) is 4-[(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]sulfonylbutanenitrile.
What is the SMILES notation for 4-[(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]sulfonylbutanenitrile?
The canonical SMILES for 4-[(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]sulfonylbutanenitrile is N#CCCCS(=O)(=O)N1CCC[C@@H]1CC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]sulfonylbutanenitrile?
The InChIKey is QUTMHEKDMXDHHI-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19FN2O3S/c17-14-7-5-13(6-8-14)16(20)12-15-4-3-10-19(15)23(21,22)11-2-1-9-18/h5-8,15H,1-4,10-12H2/t15-/m1/s1.
What are the key properties of 4-[(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]sulfonylbutanenitrile?
4-[(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]sulfonylbutanenitrile has a molecular weight of 338.40 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]sulfonylbutanenitrile is sourced from PubChem (CID 97340131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).