acetyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate

C21H19ClFNO4 — CID 130467208

IUPACacetyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCC(=O)OC(=O)[C@]1(C)C[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC1=O
InChIInChI=1S/C21H19ClFNO4/c1-12(25)28-20(27)21(2)11-16(24-19(21)26)9-13-3-5-14(6-4-13)17-10-15(22)7-8-18(17)23/h3-8,10,16H,9,11H2,1-2H3,(H,24,26)/t16-,21-/m1/s1
InChIKeyWOZDOWIAIWDERV-IIBYNOLFSA-N
MW403.84 g/mol
LogP3.67
Rot. Bonds4

About acetyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate

acetyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 130467208) has the molecular formula C21H19ClFNO4 and a molecular weight of 403.84 g/mol. Its IUPAC name is acetyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameacetyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate
PubChem CID130467208
Molecular FormulaC21H19ClFNO4
Molecular Weight403.84 g/mol
Exact Mass403.10
IUPAC Nameacetyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCC(=O)OC(=O)[C@]1(C)C[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC1=O
InChIInChI=1S/C21H19ClFNO4/c1-12(25)28-20(27)21(2)11-16(24-19(21)26)9-13-3-5-14(6-4-13)17-10-15(22)7-8-18(17)23/h3-8,10,16H,9,11H2,1-2H3,(H,24,26)/t16-,21-/m1/s1
InChIKeyWOZDOWIAIWDERV-IIBYNOLFSA-N
XLogP3.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of acetyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate (CID 130467208) is acetyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for acetyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for acetyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate is CC(=O)OC(=O)[C@]1(C)C[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC1=O.
What is the InChIKey of acetyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is WOZDOWIAIWDERV-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H19ClFNO4/c1-12(25)28-20(27)21(2)11-16(24-19(21)26)9-13-3-5-14(6-4-13)17-10-15(22)7-8-18(17)23/h3-8,10,16H,9,11H2,1-2H3,(H,24,26)/t16-,21-/m1/s1.
What are the key properties of acetyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate?
acetyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 403.84 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 130467208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).