3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide

C16H18ClFN2O4 — CID 158543454

IUPAC3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CCC(O)(C(=O)CCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C16H18ClFN2O4/c1-2-19-15(23)20-6-5-16(24,14(20)22)13(21)4-3-10-7-11(17)9-12(18)8-10/h7-9,24H,2-6H2,1H3,(H,19,23)
InChIKeyHOUVKFGOVSNWRR-UHFFFAOYSA-N
MW356.78 g/mol
LogP1.67
Rot. Bonds5

About 3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide

3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide (PubChem CID 158543454) has the molecular formula C16H18ClFN2O4 and a molecular weight of 356.78 g/mol. Its IUPAC name is 3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide
PubChem CID158543454
Molecular FormulaC16H18ClFN2O4
Molecular Weight356.78 g/mol
Exact Mass356.09
IUPAC Name3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CCC(O)(C(=O)CCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C16H18ClFN2O4/c1-2-19-15(23)20-6-5-16(24,14(20)22)13(21)4-3-10-7-11(17)9-12(18)8-10/h7-9,24H,2-6H2,1H3,(H,19,23)
InChIKeyHOUVKFGOVSNWRR-UHFFFAOYSA-N
XLogP1.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.78
LogP ≤ 51.67
H-Bond Donors ≤ 52
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 3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide?
The IUPAC name of 3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide (CID 158543454) is 3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide?
The canonical SMILES for 3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide is CCNC(=O)N1CCC(O)(C(=O)CCc2cc(F)cc(Cl)c2)C1=O.
What is the InChIKey of 3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide?
The InChIKey is HOUVKFGOVSNWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O4/c1-2-19-15(23)20-6-5-16(24,14(20)22)13(21)4-3-10-7-11(17)9-12(18)8-10/h7-9,24H,2-6H2,1H3,(H,19,23).
What are the key properties of 3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide?
3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide has a molecular weight of 356.78 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide is sourced from PubChem (CID 158543454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).