1-(4-fluorophenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide

C15H15FN2O3S — CID 6493315

IUPAC1-(4-fluorophenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CCSC1=O)C1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C15H15FN2O3S/c16-10-1-3-11(4-2-10)18-8-9(7-13(18)19)14(20)17-12-5-6-22-15(12)21/h1-4,9,12H,5-8H2,(H,17,20)
InChIKeyMABKNRCSDAHHRS-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.33
Rot. Bonds3

About 1-(4-fluorophenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide

1-(4-fluorophenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide (PubChem CID 6493315) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide
PubChem CID6493315
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name1-(4-fluorophenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CCSC1=O)C1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C15H15FN2O3S/c16-10-1-3-11(4-2-10)18-8-9(7-13(18)19)14(20)17-12-5-6-22-15(12)21/h1-4,9,12H,5-8H2,(H,17,20)
InChIKeyMABKNRCSDAHHRS-UHFFFAOYSA-N
XLogP1.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide (CID 6493315) is 1-(4-fluorophenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide is O=C(NC1CCSC1=O)C1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide?
The InChIKey is MABKNRCSDAHHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c16-10-1-3-11(4-2-10)18-8-9(7-13(18)19)14(20)17-12-5-6-22-15(12)21/h1-4,9,12H,5-8H2,(H,17,20).
What are the key properties of 1-(4-fluorophenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide?
1-(4-fluorophenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide has a molecular weight of 322.36 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 6493315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).