1-benzyl-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C18H16FN3O4 — CID 4884316

IUPAC1-benzyl-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C18H16FN3O4/c19-15-7-6-14(9-16(15)22(25)26)20-18(24)13-8-17(23)21(11-13)10-12-4-2-1-3-5-12/h1-7,9,13H,8,10-11H2,(H,20,24)
InChIKeyMWUZMCTYZYVMQS-UHFFFAOYSA-N
MW357.34 g/mol
LogP2.72
Rot. Bonds5

About 1-benzyl-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

1-benzyl-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 4884316) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-benzyl-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID4884316
Molecular FormulaC18H16FN3O4
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name1-benzyl-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C18H16FN3O4/c19-15-7-6-14(9-16(15)22(25)26)20-18(24)13-8-17(23)21(11-13)10-12-4-2-1-3-5-12/h1-7,9,13H,8,10-11H2,(H,20,24)
InChIKeyMWUZMCTYZYVMQS-UHFFFAOYSA-N
XLogP2.72
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 4884316) is 1-benzyl-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is O=C(Nc1ccc(F)c([N+](=O)[O-])c1)C1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MWUZMCTYZYVMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4/c19-15-7-6-14(9-16(15)22(25)26)20-18(24)13-8-17(23)21(11-13)10-12-4-2-1-3-5-12/h1-7,9,13H,8,10-11H2,(H,20,24).
What are the key properties of 1-benzyl-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
1-benzyl-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 357.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 4884316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).