(2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid

C13H16BrN3O3 — CID 126623292

IUPAC(2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
SMILESCc1ccc(Br)nc1NC(=O)[C@@H]1CC[C@H](C)N1C(=O)O
InChIInChI=1S/C13H16BrN3O3/c1-7-3-6-10(14)15-11(7)16-12(18)9-5-4-8(2)17(9)13(19)20/h3,6,8-9H,4-5H2,1-2H3,(H,19,20)(H,15,16,18)/t8-,9-/m0/s1
InChIKeyIJCOCFKAGPTIHQ-IUCAKERBSA-N
MW342.19 g/mol
LogP2.62
Rot. Bonds2

About (2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid

(2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid (PubChem CID 126623292) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is (2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
PubChem CID126623292
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name(2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
SMILESCc1ccc(Br)nc1NC(=O)[C@@H]1CC[C@H](C)N1C(=O)O
InChIInChI=1S/C13H16BrN3O3/c1-7-3-6-10(14)15-11(7)16-12(18)9-5-4-8(2)17(9)13(19)20/h3,6,8-9H,4-5H2,1-2H3,(H,19,20)(H,15,16,18)/t8-,9-/m0/s1
InChIKeyIJCOCFKAGPTIHQ-IUCAKERBSA-N
XLogP2.62
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,3S,5S)-5-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2,3-dimethylpyrrolidine-1-carboxylate
CID 126670678
(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163895796
(3S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.2]octane-3-carboxamide
CID 135318621
2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 135318592
tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 162721442
3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 166772329
tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-[(dimethylamino)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 170083087
(1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 135318193
tert-butyl (1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 142420370
tert-butyl (3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 147143409
(1S,3S,5R,6S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167212916
tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(methylsulfonyloxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 126670752

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid (CID 126623292) is (2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid is Cc1ccc(Br)nc1NC(=O)[C@@H]1CC[C@H](C)N1C(=O)O.
What is the InChIKey of (2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid?
The InChIKey is IJCOCFKAGPTIHQ-IUCAKERBSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-7-3-6-10(14)15-11(7)16-12(18)9-5-4-8(2)17(9)13(19)20/h3,6,8-9H,4-5H2,1-2H3,(H,19,20)(H,15,16,18)/t8-,9-/m0/s1.
What are the key properties of (2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid?
(2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126623292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).