tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate

C20H26BrN3O2 — CID 67992942

IUPACtert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate
SMILESCCC1CCC(c2ncc(-c3ccc(Br)cc3)[nH]2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26BrN3O2/c1-5-15-10-11-17(24(15)19(25)26-20(2,3)4)18-22-12-16(23-18)13-6-8-14(21)9-7-13/h6-9,12,15,17H,5,10-11H2,1-4H3,(H,22,23)
InChIKeyUZGZGEJGSJBMAP-UHFFFAOYSA-N
MW420.35 g/mol
LogP5.69
Rot. Bonds3

About tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate

tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate (PubChem CID 67992942) has the molecular formula C20H26BrN3O2 and a molecular weight of 420.35 g/mol. Its IUPAC name is tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate
PubChem CID67992942
Molecular FormulaC20H26BrN3O2
Molecular Weight420.35 g/mol
Exact Mass419.12
IUPAC Nametert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate
SMILESCCC1CCC(c2ncc(-c3ccc(Br)cc3)[nH]2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26BrN3O2/c1-5-15-10-11-17(24(15)19(25)26-20(2,3)4)18-22-12-16(23-18)13-6-8-14(21)9-7-13/h6-9,12,15,17H,5,10-11H2,1-4H3,(H,22,23)
InChIKeyUZGZGEJGSJBMAP-UHFFFAOYSA-N
XLogP5.69
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 70666415
tert-butyl 2-methyl-5-[5-[4-[4-[2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 74409491
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 66981846
tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate
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tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
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tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
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2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-tert-butylpyrrolidine-1-carboxylic acid
CID 67223811
tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate
CID 59450054
tert-butyl (2S,5S)-2-[5-[4-[4-[5-fluoro-2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 58519356
tert-butyl 2-methyl-5-[5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 143848551
tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123276464

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate (CID 67992942) is tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate is CCC1CCC(c2ncc(-c3ccc(Br)cc3)[nH]2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate?
The InChIKey is UZGZGEJGSJBMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O2/c1-5-15-10-11-17(24(15)19(25)26-20(2,3)4)18-22-12-16(23-18)13-6-8-14(21)9-7-13/h6-9,12,15,17H,5,10-11H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate?
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate has a molecular weight of 420.35 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67992942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).