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

C18H22BrN3O2 — CID 67517415

IUPACtert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccccc2Br)[nH]1
InChIInChI=1S/C18H22BrN3O2/c1-18(2,3)24-17(23)22-10-6-9-15(22)16-20-11-14(21-16)12-7-4-5-8-13(12)19/h4-5,7-8,11,15H,6,9-10H2,1-3H3,(H,20,21)
InChIKeyWOPSALDAAWLXCS-UHFFFAOYSA-N
MW392.30 g/mol
LogP4.91
Rot. Bonds2

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

tert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67517415) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is tert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID67517415
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Nametert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccccc2Br)[nH]1
InChIInChI=1S/C18H22BrN3O2/c1-18(2,3)24-17(23)22-10-6-9-15(22)16-20-11-14(21-16)12-7-4-5-8-13(12)19/h4-5,7-8,11,15H,6,9-10H2,1-3H3,(H,20,21)
InChIKeyWOPSALDAAWLXCS-UHFFFAOYSA-N
XLogP4.91
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
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(2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
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tert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-[5-[4-bromo-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 67517415) is tert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccccc2Br)[nH]1.
What is the InChIKey of tert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is WOPSALDAAWLXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-18(2,3)24-17(23)22-10-6-9-15(22)16-20-11-14(21-16)12-7-4-5-8-13(12)19/h4-5,7-8,11,15H,6,9-10H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 392.30 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67517415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).