(5R)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclopentylpyrrolidine-2,3-dione

C17H17ClFNO3 — CID 91458456

IUPAC(5R)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclopentylpyrrolidine-2,3-dione
SMILESCC(=O)C1C(=O)C(=O)N(c2ccc(Cl)cc2F)[C@@H]1C1CCCC1
InChIInChI=1S/C17H17ClFNO3/c1-9(21)14-15(10-4-2-3-5-10)20(17(23)16(14)22)13-7-6-11(18)8-12(13)19/h6-8,10,14-15H,2-5H2,1H3/t14?,15-/m1/s1
InChIKeySTOYMISOGPXKHH-YSSOQSIOSA-N
MW337.78 g/mol
LogP3.16
Rot. Bonds3

About (5R)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclopentylpyrrolidine-2,3-dione

(5R)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclopentylpyrrolidine-2,3-dione (PubChem CID 91458456) has the molecular formula C17H17ClFNO3 and a molecular weight of 337.78 g/mol. Its IUPAC name is (5R)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclopentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclopentylpyrrolidine-2,3-dione
PubChem CID91458456
Molecular FormulaC17H17ClFNO3
Molecular Weight337.78 g/mol
Exact Mass337.09
IUPAC Name(5R)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclopentylpyrrolidine-2,3-dione
SMILESCC(=O)C1C(=O)C(=O)N(c2ccc(Cl)cc2F)[C@@H]1C1CCCC1
InChIInChI=1S/C17H17ClFNO3/c1-9(21)14-15(10-4-2-3-5-10)20(17(23)16(14)22)13-7-6-11(18)8-12(13)19/h6-8,10,14-15H,2-5H2,1H3/t14?,15-/m1/s1
InChIKeySTOYMISOGPXKHH-YSSOQSIOSA-N
XLogP3.16
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclopentylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclopentylpyrrolidine-2,3-dione (CID 91458456) is (5R)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclopentylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclopentylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclopentylpyrrolidine-2,3-dione is CC(=O)C1C(=O)C(=O)N(c2ccc(Cl)cc2F)[C@@H]1C1CCCC1.
What is the InChIKey of (5R)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclopentylpyrrolidine-2,3-dione?
The InChIKey is STOYMISOGPXKHH-YSSOQSIOSA-N. The full InChI is InChI=1S/C17H17ClFNO3/c1-9(21)14-15(10-4-2-3-5-10)20(17(23)16(14)22)13-7-6-11(18)8-12(13)19/h6-8,10,14-15H,2-5H2,1H3/t14?,15-/m1/s1.
What are the key properties of (5R)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclopentylpyrrolidine-2,3-dione?
(5R)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclopentylpyrrolidine-2,3-dione has a molecular weight of 337.78 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclopentylpyrrolidine-2,3-dione is sourced from PubChem (CID 91458456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).