5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one

C17H25FN2OS — CID 45248871

IUPAC5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one
SMILESCSCCCN1C(=O)CCC1CCNCc1cccc(F)c1
InChIInChI=1S/C17H25FN2OS/c1-22-11-3-10-20-16(6-7-17(20)21)8-9-19-13-14-4-2-5-15(18)12-14/h2,4-5,12,16,19H,3,6-11,13H2,1H3
InChIKeyJUOOINZWIGXOQF-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.05
Rot. Bonds9

About 5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one

5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one (PubChem CID 45248871) has the molecular formula C17H25FN2OS and a molecular weight of 324.46 g/mol. Its IUPAC name is 5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one
PubChem CID45248871
Molecular FormulaC17H25FN2OS
Molecular Weight324.46 g/mol
Exact Mass324.17
IUPAC Name5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one
SMILESCSCCCN1C(=O)CCC1CCNCc1cccc(F)c1
InChIInChI=1S/C17H25FN2OS/c1-22-11-3-10-20-16(6-7-17(20)21)8-9-19-13-14-4-2-5-15(18)12-14/h2,4-5,12,16,19H,3,6-11,13H2,1H3
InChIKeyJUOOINZWIGXOQF-UHFFFAOYSA-N
XLogP3.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one?
The IUPAC name of 5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one (CID 45248871) is 5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one?
The canonical SMILES for 5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one is CSCCCN1C(=O)CCC1CCNCc1cccc(F)c1.
What is the InChIKey of 5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one?
The InChIKey is JUOOINZWIGXOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2OS/c1-22-11-3-10-20-16(6-7-17(20)21)8-9-19-13-14-4-2-5-15(18)12-14/h2,4-5,12,16,19H,3,6-11,13H2,1H3.
What are the key properties of 5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one?
5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one has a molecular weight of 324.46 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 45248871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).