1-[3-(5-bromo-2-oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid

C13H15BrN2O4 — CID 82031269

IUPAC1-[3-(5-bromo-2-oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)CCn1cc(Br)ccc1=O
InChIInChI=1S/C13H15BrN2O4/c14-9-3-4-11(17)15(8-9)7-5-12(18)16-6-1-2-10(16)13(19)20/h3-4,8,10H,1-2,5-7H2,(H,19,20)
InChIKeyUPAFOEQGWBYIJQ-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.08
Rot. Bonds4

About 1-[3-(5-bromo-2-oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid

1-[3-(5-bromo-2-oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 82031269) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 1-[3-(5-bromo-2-oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(5-bromo-2-oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID82031269
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name1-[3-(5-bromo-2-oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)CCn1cc(Br)ccc1=O
InChIInChI=1S/C13H15BrN2O4/c14-9-3-4-11(17)15(8-9)7-5-12(18)16-6-1-2-10(16)13(19)20/h3-4,8,10H,1-2,5-7H2,(H,19,20)
InChIKeyUPAFOEQGWBYIJQ-UHFFFAOYSA-N
XLogP1.08
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromo-2-oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(5-bromo-2-oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 82031269) is 1-[3-(5-bromo-2-oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(5-bromo-2-oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(5-bromo-2-oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)CCn1cc(Br)ccc1=O.
What is the InChIKey of 1-[3-(5-bromo-2-oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UPAFOEQGWBYIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c14-9-3-4-11(17)15(8-9)7-5-12(18)16-6-1-2-10(16)13(19)20/h3-4,8,10H,1-2,5-7H2,(H,19,20).
What are the key properties of 1-[3-(5-bromo-2-oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid?
1-[3-(5-bromo-2-oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromo-2-oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 82031269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).