1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid

C12H12BrFN2O4 — CID 119259178

IUPAC1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(Cn1cc(Br)ccc1=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H12BrFN2O4/c13-8-1-2-9(17)16(5-8)6-10(18)15-4-3-12(14,7-15)11(19)20/h1-2,5H,3-4,6-7H2,(H,19,20)
InChIKeySPSPUPPIBJUBPG-UHFFFAOYSA-N
MW347.14 g/mol
LogP0.64
Rot. Bonds3

About 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259178) has the molecular formula C12H12BrFN2O4 and a molecular weight of 347.14 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259178
Molecular FormulaC12H12BrFN2O4
Molecular Weight347.14 g/mol
Exact Mass346.00
IUPAC Name1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(Cn1cc(Br)ccc1=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H12BrFN2O4/c13-8-1-2-9(17)16(5-8)6-10(18)15-4-3-12(14,7-15)11(19)20/h1-2,5H,3-4,6-7H2,(H,19,20)
InChIKeySPSPUPPIBJUBPG-UHFFFAOYSA-N
XLogP0.64
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119259178) is 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(Cn1cc(Br)ccc1=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is SPSPUPPIBJUBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O4/c13-8-1-2-9(17)16(5-8)6-10(18)15-4-3-12(14,7-15)11(19)20/h1-2,5H,3-4,6-7H2,(H,19,20).
What are the key properties of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 347.14 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).