[2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate

C12H13BrFN3O3 — CID 126623416

IUPAC[2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate
SMILESCC(=O)OC1C(F)CNC1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C12H13BrFN3O3/c1-6(18)20-11-7(14)5-15-10(11)12(19)17-9-4-2-3-8(13)16-9/h2-4,7,10-11,15H,5H2,1H3,(H,16,17,19)
InChIKeyRELMJIMTLAHYLQ-UHFFFAOYSA-N
MW346.16 g/mol
LogP1.02
Rot. Bonds3

About [2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate

[2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate (PubChem CID 126623416) has the molecular formula C12H13BrFN3O3 and a molecular weight of 346.16 g/mol. Its IUPAC name is [2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate
PubChem CID126623416
Molecular FormulaC12H13BrFN3O3
Molecular Weight346.16 g/mol
Exact Mass345.01
IUPAC Name[2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate
SMILESCC(=O)OC1C(F)CNC1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C12H13BrFN3O3/c1-6(18)20-11-7(14)5-15-10(11)12(19)17-9-4-2-3-8(13)16-9/h2-4,7,10-11,15H,5H2,1H3,(H,16,17,19)
InChIKeyRELMJIMTLAHYLQ-UHFFFAOYSA-N
XLogP1.02
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5S)-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 126653838
N-(6-bromo-2-pyridinyl)-4,4-dimethylpyrrolidine-2-carboxamide
CID 166772445
cyclobutyl N-(6-bromo-2-pyridinyl)carbamate
CID 130640494
N-(6-bromo-2-pyridinyl)-5-methylpyrrolidine-2-carboxamide
CID 140776721
(1S,5R)-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175857408
(2S,3R)-N-(6-bromo-2-pyridinyl)-3-(1,3-dioxoisoindol-2-yl)pyrrolidine-2-carboxamide
CID 126643233
N-(6-bromo-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide
CID 43520512
N-(6-bromo-2-pyridinyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 166772337
N-(6-bromo-2-pyridinyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 43520475
N-(6-bromo-2-pyridinyl)propanamide
CID 43520454
4-bromo-N-(6-bromo-2-pyridinyl)butanamide
CID 134366786
N-(6-bromo-2-pyridinyl)-4-methylpiperidine-1-carboxamide
CID 79160532

Frequently Asked Questions

What is the IUPAC name of [2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate?
The IUPAC name of [2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate (CID 126623416) is [2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate.
What is the SMILES notation for [2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate?
The canonical SMILES for [2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate is CC(=O)OC1C(F)CNC1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of [2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate?
The InChIKey is RELMJIMTLAHYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O3/c1-6(18)20-11-7(14)5-15-10(11)12(19)17-9-4-2-3-8(13)16-9/h2-4,7,10-11,15H,5H2,1H3,(H,16,17,19).
What are the key properties of [2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate?
[2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate has a molecular weight of 346.16 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate is sourced from PubChem (CID 126623416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).