(4S,5R)-1-(2-aminoethyl)-5-(4-fluorophenyl)-4-methylsulfonylpyrrolidine-2,3-dione

C13H15FN2O4S — CID 7279692

IUPAC(4S,5R)-1-(2-aminoethyl)-5-(4-fluorophenyl)-4-methylsulfonylpyrrolidine-2,3-dione
SMILESCS(=O)(=O)[C@@H]1C(=O)C(=O)N(CCN)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O4S/c1-21(19,20)12-10(8-2-4-9(14)5-3-8)16(7-6-15)13(18)11(12)17/h2-5,10,12H,6-7,15H2,1H3/t10-,12+/m1/s1
InChIKeyKBXCSGCODQTHSW-PWSUYJOCSA-N
MW314.34 g/mol
LogP-0.35
Rot. Bonds4

About (4S,5R)-1-(2-aminoethyl)-5-(4-fluorophenyl)-4-methylsulfonylpyrrolidine-2,3-dione

(4S,5R)-1-(2-aminoethyl)-5-(4-fluorophenyl)-4-methylsulfonylpyrrolidine-2,3-dione (PubChem CID 7279692) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is (4S,5R)-1-(2-aminoethyl)-5-(4-fluorophenyl)-4-methylsulfonylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4S,5R)-1-(2-aminoethyl)-5-(4-fluorophenyl)-4-methylsulfonylpyrrolidine-2,3-dione
PubChem CID7279692
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name(4S,5R)-1-(2-aminoethyl)-5-(4-fluorophenyl)-4-methylsulfonylpyrrolidine-2,3-dione
SMILESCS(=O)(=O)[C@@H]1C(=O)C(=O)N(CCN)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O4S/c1-21(19,20)12-10(8-2-4-9(14)5-3-8)16(7-6-15)13(18)11(12)17/h2-5,10,12H,6-7,15H2,1H3/t10-,12+/m1/s1
InChIKeyKBXCSGCODQTHSW-PWSUYJOCSA-N
XLogP-0.35
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-(2-aminoethyl)-5-(4-fluorophenyl)-4-methylsulfonylpyrrolidine-2,3-dione?
The IUPAC name of (4S,5R)-1-(2-aminoethyl)-5-(4-fluorophenyl)-4-methylsulfonylpyrrolidine-2,3-dione (CID 7279692) is (4S,5R)-1-(2-aminoethyl)-5-(4-fluorophenyl)-4-methylsulfonylpyrrolidine-2,3-dione.
What is the SMILES notation for (4S,5R)-1-(2-aminoethyl)-5-(4-fluorophenyl)-4-methylsulfonylpyrrolidine-2,3-dione?
The canonical SMILES for (4S,5R)-1-(2-aminoethyl)-5-(4-fluorophenyl)-4-methylsulfonylpyrrolidine-2,3-dione is CS(=O)(=O)[C@@H]1C(=O)C(=O)N(CCN)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (4S,5R)-1-(2-aminoethyl)-5-(4-fluorophenyl)-4-methylsulfonylpyrrolidine-2,3-dione?
The InChIKey is KBXCSGCODQTHSW-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c1-21(19,20)12-10(8-2-4-9(14)5-3-8)16(7-6-15)13(18)11(12)17/h2-5,10,12H,6-7,15H2,1H3/t10-,12+/m1/s1.
What are the key properties of (4S,5R)-1-(2-aminoethyl)-5-(4-fluorophenyl)-4-methylsulfonylpyrrolidine-2,3-dione?
(4S,5R)-1-(2-aminoethyl)-5-(4-fluorophenyl)-4-methylsulfonylpyrrolidine-2,3-dione has a molecular weight of 314.34 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-(2-aminoethyl)-5-(4-fluorophenyl)-4-methylsulfonylpyrrolidine-2,3-dione is sourced from PubChem (CID 7279692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).