3-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propyl benzenesulfonate

C21H24FNO4S — CID 143715233

IUPAC3-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propyl benzenesulfonate
SMILESCC(c1ccccc1)N1CC(CCCOS(=O)(=O)c2ccccc2)C(F)C1=O
InChIInChI=1S/C21H24FNO4S/c1-16(17-9-4-2-5-10-17)23-15-18(20(22)21(23)24)11-8-14-27-28(25,26)19-12-6-3-7-13-19/h2-7,9-10,12-13,16,18,20H,8,11,14-15H2,1H3
InChIKeyPAVACFBJAJNZDN-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.73
Rot. Bonds8

About 3-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propyl benzenesulfonate

3-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propyl benzenesulfonate (PubChem CID 143715233) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is 3-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propyl benzenesulfonate.

Molecular Properties

Compound Name3-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propyl benzenesulfonate
PubChem CID143715233
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name3-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propyl benzenesulfonate
SMILESCC(c1ccccc1)N1CC(CCCOS(=O)(=O)c2ccccc2)C(F)C1=O
InChIInChI=1S/C21H24FNO4S/c1-16(17-9-4-2-5-10-17)23-15-18(20(22)21(23)24)11-8-14-27-28(25,26)19-12-6-3-7-13-19/h2-7,9-10,12-13,16,18,20H,8,11,14-15H2,1H3
InChIKeyPAVACFBJAJNZDN-UHFFFAOYSA-N
XLogP3.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propyl benzenesulfonate?
The IUPAC name of 3-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propyl benzenesulfonate (CID 143715233) is 3-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propyl benzenesulfonate.
What is the SMILES notation for 3-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propyl benzenesulfonate?
The canonical SMILES for 3-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propyl benzenesulfonate is CC(c1ccccc1)N1CC(CCCOS(=O)(=O)c2ccccc2)C(F)C1=O.
What is the InChIKey of 3-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propyl benzenesulfonate?
The InChIKey is PAVACFBJAJNZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4S/c1-16(17-9-4-2-5-10-17)23-15-18(20(22)21(23)24)11-8-14-27-28(25,26)19-12-6-3-7-13-19/h2-7,9-10,12-13,16,18,20H,8,11,14-15H2,1H3.
What are the key properties of 3-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propyl benzenesulfonate?
3-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propyl benzenesulfonate has a molecular weight of 405.49 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propyl benzenesulfonate is sourced from PubChem (CID 143715233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).