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

C16H23FN2OS — CID 45191830

IUPAC5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one
SMILESCSCCN1C(=O)CCC1CCNCc1cccc(F)c1
InChIInChI=1S/C16H23FN2OS/c1-21-10-9-19-15(5-6-16(19)20)7-8-18-12-13-3-2-4-14(17)11-13/h2-4,11,15,18H,5-10,12H2,1H3
InChIKeyCTQRRSKALJHAIN-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.66
Rot. Bonds8

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

5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one (PubChem CID 45191830) has the molecular formula C16H23FN2OS and a molecular weight of 310.44 g/mol. Its IUPAC name is 5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one
PubChem CID45191830
Molecular FormulaC16H23FN2OS
Molecular Weight310.44 g/mol
Exact Mass310.15
IUPAC Name5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one
SMILESCSCCN1C(=O)CCC1CCNCc1cccc(F)c1
InChIInChI=1S/C16H23FN2OS/c1-21-10-9-19-15(5-6-16(19)20)7-8-18-12-13-3-2-4-14(17)11-13/h2-4,11,15,18H,5-10,12H2,1H3
InChIKeyCTQRRSKALJHAIN-UHFFFAOYSA-N
XLogP2.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one?
The IUPAC name of 5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one (CID 45191830) is 5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one.
What is the SMILES notation for 5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one?
The canonical SMILES for 5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one is CSCCN1C(=O)CCC1CCNCc1cccc(F)c1.
What is the InChIKey of 5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one?
The InChIKey is CTQRRSKALJHAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2OS/c1-21-10-9-19-15(5-6-16(19)20)7-8-18-12-13-3-2-4-14(17)11-13/h2-4,11,15,18H,5-10,12H2,1H3.
What are the key properties of 5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one?
5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one has a molecular weight of 310.44 g/mol, XLogP of 2.66, 8 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-(2-methylsulfanylethyl)pyrrolidin-2-one is sourced from PubChem (CID 45191830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).