[5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride

C17H23FN2O3S — CID 168676592

IUPAC[5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C17H23FN2O3S/c18-24(22,23)13-15-10-17(21)20(12-15)11-14-4-6-16(7-5-14)19-8-2-1-3-9-19/h4-7,15H,1-3,8-13H2
InChIKeyDMNFJDQNUOCDMJ-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.32
Rot. Bonds5

About [5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride

[5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676592) has the molecular formula C17H23FN2O3S and a molecular weight of 354.45 g/mol. Its IUPAC name is [5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676592
Molecular FormulaC17H23FN2O3S
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC Name[5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C17H23FN2O3S/c18-24(22,23)13-15-10-17(21)20(12-15)11-14-4-6-16(7-5-14)19-8-2-1-3-9-19/h4-7,15H,1-3,8-13H2
InChIKeyDMNFJDQNUOCDMJ-UHFFFAOYSA-N
XLogP2.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675804
4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
CID 168688729
1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709485
1-[(4-morpholin-4-ylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714996
[1-[(2-morpholin-4-ylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676614
[1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676615
tert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate
CID 168675104
[5-oxo-1-(3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676412
[1-[(2-chloro-5-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676567
[1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682061
(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 7409309
[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675930

Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676592) is [5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1Cc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is DMNFJDQNUOCDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3S/c18-24(22,23)13-15-10-17(21)20(12-15)11-14-4-6-16(7-5-14)19-8-2-1-3-9-19/h4-7,15H,1-3,8-13H2.
What are the key properties of [5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride?
[5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 354.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).