2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate

C22H26FNO4S — CID 54560293

IUPAC2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate
SMILESC[C@H](c1ccccc1)N1CCC(CCOS(C)(=O)=O)(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C22H26FNO4S/c1-17(19-6-4-3-5-7-19)24-14-12-22(21(24)25,13-15-28-29(2,26)27)16-18-8-10-20(23)11-9-18/h3-11,17H,12-16H2,1-2H3/t17-,22?/m1/s1
InChIKeyZQBMAAVPXYEBKW-PLEWWHCXSA-N
MW419.52 g/mol
LogP3.71
Rot. Bonds8

About 2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate

2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 54560293) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID54560293
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate
SMILESC[C@H](c1ccccc1)N1CCC(CCOS(C)(=O)=O)(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C22H26FNO4S/c1-17(19-6-4-3-5-7-19)24-14-12-22(21(24)25,13-15-28-29(2,26)27)16-18-8-10-20(23)11-9-18/h3-11,17H,12-16H2,1-2H3/t17-,22?/m1/s1
InChIKeyZQBMAAVPXYEBKW-PLEWWHCXSA-N
XLogP3.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 18464463
2-[3-[(4-Fluorophenyl)methyl]-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 18464500
3-[(4-Fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-(1-phenylethyl)pyrrolidin-2-one
CID 18464721
2-[1-[2-[3,5-Bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970092
2-[1-[2-[3,5-Bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970137
2-[1-Benzyl-3-(3,4-difluorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate
CID 21840094
2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 54068397
2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 54132075
1-((S)-alpha-methylbenzyl)-3-(4-fluorophenylmethyl)-3-(2-hydroxyethyl)-2-oxopyrrolidine
CID 54216102
1-((R)-alpha-methylbenzyl)-3-(4-fluorophenylmethyl)-3-(2-hydroxyethyl)-2-oxopyrrolidine
CID 54216103
(3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-fluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 54444544
1-((S)-alpha-methylbenzyl)-3-(4-fluorophenylmethyl)-3-(2-(t-butyldimethylsilyloxy)ethyl)-2-oxopyrrolidine
CID 54444545

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate (CID 54560293) is 2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate is C[C@H](c1ccccc1)N1CCC(CCOS(C)(=O)=O)(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is ZQBMAAVPXYEBKW-PLEWWHCXSA-N. The full InChI is InChI=1S/C22H26FNO4S/c1-17(19-6-4-3-5-7-19)24-14-12-22(21(24)25,13-15-28-29(2,26)27)16-18-8-10-20(23)11-9-18/h3-11,17H,12-16H2,1-2H3/t17-,22?/m1/s1.
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate?
2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 419.52 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 54560293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).