tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate

C17H24BrN3O3 — CID 162721442

IUPACtert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
SMILESCc1ccc(Br)nc1NC(=O)C1CC(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24BrN3O3/c1-10-8-12(21(9-10)16(23)24-17(3,4)5)15(22)20-14-11(2)6-7-13(18)19-14/h6-7,10,12H,8-9H2,1-5H3,(H,19,20,22)
InChIKeyHOFVMOYZKMDTKH-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.74
Rot. Bonds2

About tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate

tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 162721442) has the molecular formula C17H24BrN3O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
PubChem CID162721442
Molecular FormulaC17H24BrN3O3
Molecular Weight398.30 g/mol
Exact Mass397.10
IUPAC Nametert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
SMILESCc1ccc(Br)nc1NC(=O)C1CC(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24BrN3O3/c1-10-8-12(21(9-10)16(23)24-17(3,4)5)15(22)20-14-11(2)6-7-13(18)19-14/h6-7,10,12H,8-9H2,1-5H3,(H,19,20,22)
InChIKeyHOFVMOYZKMDTKH-UHFFFAOYSA-N
XLogP3.74
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate 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
tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-[(dimethylamino)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 170083087
tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(methylsulfonyloxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 126670752
tert-butyl (3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 170086408
tert-butyl (1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 142420417
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
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 4-hydroxy-2-[(2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 23931436
2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 135318592
(2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
CID 126623292
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate (CID 162721442) is tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate is Cc1ccc(Br)nc1NC(=O)C1CC(C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is HOFVMOYZKMDTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O3/c1-10-8-12(21(9-10)16(23)24-17(3,4)5)15(22)20-14-11(2)6-7-13(18)19-14/h6-7,10,12H,8-9H2,1-5H3,(H,19,20,22).
What are the key properties of tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 398.30 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162721442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).