2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C11H11BrFN3O3 — CID 118323505

IUPAC2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cccc(Br)n1)C1CC(F)CN1C(=O)O
InChIInChI=1S/C11H11BrFN3O3/c12-8-2-1-3-9(14-8)15-10(17)7-4-6(13)5-16(7)11(18)19/h1-3,6-7H,4-5H2,(H,18,19)(H,14,15,17)
InChIKeyZQPRPKJOYBSFBY-UHFFFAOYSA-N
MW332.13 g/mol
LogP1.87
Rot. Bonds2

About 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 118323505) has the molecular formula C11H11BrFN3O3 and a molecular weight of 332.13 g/mol. Its IUPAC name is 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID118323505
Molecular FormulaC11H11BrFN3O3
Molecular Weight332.13 g/mol
Exact Mass331.00
IUPAC Name2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cccc(Br)n1)C1CC(F)CN1C(=O)O
InChIInChI=1S/C11H11BrFN3O3/c12-8-2-1-3-9(14-8)15-10(17)7-4-6(13)5-16(7)11(18)19/h1-3,6-7H,4-5H2,(H,18,19)(H,14,15,17)
InChIKeyZQPRPKJOYBSFBY-UHFFFAOYSA-N
XLogP1.87
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.13
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 118323505) is 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is O=C(Nc1cccc(Br)n1)C1CC(F)CN1C(=O)O.
What is the InChIKey of 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is ZQPRPKJOYBSFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O3/c12-8-2-1-3-9(14-8)15-10(17)7-4-6(13)5-16(7)11(18)19/h1-3,6-7H,4-5H2,(H,18,19)(H,14,15,17).
What are the key properties of 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 332.13 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118323505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).