3-(2-aminoethylsulfanyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione;hydrochloride

C13H16ClFN2O2S — CID 2983154

IUPAC3-(2-aminoethylsulfanyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione;hydrochloride
SMILESCl.NCCSC1CC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C13H15FN2O2S.ClH/c14-10-3-1-9(2-4-10)8-16-12(17)7-11(13(16)18)19-6-5-15;/h1-4,11H,5-8,15H2;1H
InChIKeyZOIAZIPBCOXQNY-UHFFFAOYSA-N
MW318.80 g/mol
LogP1.57
Rot. Bonds5

About 3-(2-aminoethylsulfanyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione;hydrochloride

3-(2-aminoethylsulfanyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione;hydrochloride (PubChem CID 2983154) has the molecular formula C13H16ClFN2O2S and a molecular weight of 318.80 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione;hydrochloride.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione;hydrochloride
PubChem CID2983154
Molecular FormulaC13H16ClFN2O2S
Molecular Weight318.80 g/mol
Exact Mass318.06
IUPAC Name3-(2-aminoethylsulfanyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione;hydrochloride
SMILESCl.NCCSC1CC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C13H15FN2O2S.ClH/c14-10-3-1-9(2-4-10)8-16-12(17)7-11(13(16)18)19-6-5-15;/h1-4,11H,5-8,15H2;1H
InChIKeyZOIAZIPBCOXQNY-UHFFFAOYSA-N
XLogP1.57
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione;hydrochloride?
The IUPAC name of 3-(2-aminoethylsulfanyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione;hydrochloride (CID 2983154) is 3-(2-aminoethylsulfanyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione;hydrochloride.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione;hydrochloride?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione;hydrochloride is Cl.NCCSC1CC(=O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione;hydrochloride?
The InChIKey is ZOIAZIPBCOXQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S.ClH/c14-10-3-1-9(2-4-10)8-16-12(17)7-11(13(16)18)19-6-5-15;/h1-4,11H,5-8,15H2;1H.
What are the key properties of 3-(2-aminoethylsulfanyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione;hydrochloride?
3-(2-aminoethylsulfanyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione;hydrochloride has a molecular weight of 318.80 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,5-dione;hydrochloride is sourced from PubChem (CID 2983154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).