tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate

C13H20BrN3O2 — CID 67682758

IUPACtert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
SMILESCC1C[C@@H](c2ncc(Br)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20BrN3O2/c1-8-5-9(11-15-6-10(14)16-11)17(7-8)12(18)19-13(2,3)4/h6,8-9H,5,7H2,1-4H3,(H,15,16)/t8?,9-/m0/s1
InChIKeyJYXIUPLMRDFPKF-GKAPJAKFSA-N
MW330.23 g/mol
LogP3.49
Rot. Bonds1

About tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate (PubChem CID 67682758) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
PubChem CID67682758
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Nametert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
SMILESCC1C[C@@H](c2ncc(Br)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20BrN3O2/c1-8-5-9(11-15-6-10(14)16-11)17(7-8)12(18)19-13(2,3)4/h6,8-9H,5,7H2,1-4H3,(H,15,16)/t8?,9-/m0/s1
InChIKeyJYXIUPLMRDFPKF-GKAPJAKFSA-N
XLogP3.49
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-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 (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 90299549
tert-butyl (2S,4S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 67398387
tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 123993723
tert-butyl (1R,3S,5R)-3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90299666
tert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123240026
tert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 86680913
tert-butyl (2S,4S)-2-[5-[2-[3-deuterio-4-[2-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 123893929
tert-butyl (2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 67209063
tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-methyl-1λ3,3-iodazolidine-3-carboxylate
CID 88936832
tert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate
CID 172992982
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 67384224
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
CID 56962039

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate (CID 67682758) is tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate is CC1C[C@@H](c2ncc(Br)[nH]2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate?
The InChIKey is JYXIUPLMRDFPKF-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-8-5-9(11-15-6-10(14)16-11)17(7-8)12(18)19-13(2,3)4/h6,8-9H,5,7H2,1-4H3,(H,15,16)/t8?,9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate has a molecular weight of 330.23 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67682758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).