1-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-2-oxopyrrolidine-3-carboxamide

C12H15FN2O2 — CID 143768883

IUPAC1-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-2-oxopyrrolidine-3-carboxamide
SMILESC=C/C=C(C(\F)=C/C)/N1CCC(C(N)=O)C1=O
InChIInChI=1S/C12H15FN2O2/c1-3-5-10(9(13)4-2)15-7-6-8(11(14)16)12(15)17/h3-5,8H,1,6-7H2,2H3,(H2,14,16)/b9-4+,10-5+
InChIKeyUWQBFFAJUBZKBZ-LUZURFALSA-N
MW238.26 g/mol
LogP1.26
Rot. Bonds4

About 1-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-2-oxopyrrolidine-3-carboxamide

1-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 143768883) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is 1-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-2-oxopyrrolidine-3-carboxamide
PubChem CID143768883
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name1-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-2-oxopyrrolidine-3-carboxamide
SMILESC=C/C=C(C(\F)=C/C)/N1CCC(C(N)=O)C1=O
InChIInChI=1S/C12H15FN2O2/c1-3-5-10(9(13)4-2)15-7-6-8(11(14)16)12(15)17/h3-5,8H,1,6-7H2,2H3,(H2,14,16)/b9-4+,10-5+
InChIKeyUWQBFFAJUBZKBZ-LUZURFALSA-N
XLogP1.26
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-2-oxopyrrolidine-3-carboxamide (CID 143768883) is 1-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-2-oxopyrrolidine-3-carboxamide is C=C/C=C(C(\F)=C/C)/N1CCC(C(N)=O)C1=O.
What is the InChIKey of 1-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is UWQBFFAJUBZKBZ-LUZURFALSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-3-5-10(9(13)4-2)15-7-6-8(11(14)16)12(15)17/h3-5,8H,1,6-7H2,2H3,(H2,14,16)/b9-4+,10-5+.
What are the key properties of 1-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-2-oxopyrrolidine-3-carboxamide?
1-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 238.26 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 143768883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).