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

C22H26FNO4S — CID 54560292

IUPAC2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1S)-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?/m0/s1
InChIKeyZQBMAAVPXYEBKW-LBOXEOMUSA-N
MW419.52 g/mol
LogP3.71
Rot. Bonds8

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

2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 54560292) 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-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID54560292
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1S)-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?/m0/s1
InChIKeyZQBMAAVPXYEBKW-LBOXEOMUSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate (CID 54560292) is 2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1S)-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-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is ZQBMAAVPXYEBKW-LBOXEOMUSA-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?/m0/s1.
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate?
2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-[(1S)-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-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 54560292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).