2-(5-bromo-2-pyridinyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid

C13H13BrN2O3 — CID 113394050

IUPAC2-(5-bromo-2-pyridinyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(C2CC2)C1c1ccc(Br)cn1
InChIInChI=1S/C13H13BrN2O3/c14-7-1-4-10(15-6-7)12-9(13(18)19)5-11(17)16(12)8-2-3-8/h1,4,6,8-9,12H,2-3,5H2,(H,18,19)
InChIKeyIYBLOADMOUUKDS-UHFFFAOYSA-N
MW325.16 g/mol
LogP1.98
Rot. Bonds3

About 2-(5-bromo-2-pyridinyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid

2-(5-bromo-2-pyridinyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 113394050) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID113394050
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name2-(5-bromo-2-pyridinyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(C2CC2)C1c1ccc(Br)cn1
InChIInChI=1S/C13H13BrN2O3/c14-7-1-4-10(15-6-7)12-9(13(18)19)5-11(17)16(12)8-2-3-8/h1,4,6,8-9,12H,2-3,5H2,(H,18,19)
InChIKeyIYBLOADMOUUKDS-UHFFFAOYSA-N
XLogP1.98
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid (CID 113394050) is 2-(5-bromo-2-pyridinyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(C2CC2)C1c1ccc(Br)cn1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is IYBLOADMOUUKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c14-7-1-4-10(15-6-7)12-9(13(18)19)5-11(17)16(12)8-2-3-8/h1,4,6,8-9,12H,2-3,5H2,(H,18,19).
What are the key properties of 2-(5-bromo-2-pyridinyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid?
2-(5-bromo-2-pyridinyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 325.16 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 113394050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).