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

C18H23Br2N3O2 — CID 66720422

IUPACtert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
SMILESBr.CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C18H22BrN3O2.BrH/c1-18(2,3)24-17(23)22-10-4-5-15(22)16-20-11-14(21-16)12-6-8-13(19)9-7-12;/h6-9,11,15H,4-5,10H2,1-3H3,(H,20,21);1H
InChIKeyCHIMMWYMOQIYJH-UHFFFAOYSA-N
MW473.21 g/mol
LogP5.49
Rot. Bonds2

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

tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide (PubChem CID 66720422) has the molecular formula C18H23Br2N3O2 and a molecular weight of 473.21 g/mol. Its IUPAC name is tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide.

Molecular Properties

Compound Nametert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
PubChem CID66720422
Molecular FormulaC18H23Br2N3O2
Molecular Weight473.21 g/mol
Exact Mass471.02
IUPAC Nametert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
SMILESBr.CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C18H22BrN3O2.BrH/c1-18(2,3)24-17(23)22-10-4-5-15(22)16-20-11-14(21-16)12-6-8-13(19)9-7-12;/h6-9,11,15H,4-5,10H2,1-3H3,(H,20,21);1H
InChIKeyCHIMMWYMOQIYJH-UHFFFAOYSA-N
XLogP5.49
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.21
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl (2S)-2-[3-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 59345130

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide?
The IUPAC name of tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide (CID 66720422) is tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide.
What is the SMILES notation for tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide?
The canonical SMILES for tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide is Br.CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide?
The InChIKey is CHIMMWYMOQIYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2.BrH/c1-18(2,3)24-17(23)22-10-4-5-15(22)16-20-11-14(21-16)12-6-8-13(19)9-7-12;/h6-9,11,15H,4-5,10H2,1-3H3,(H,20,21);1H.
What are the key properties of tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide?
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide has a molecular weight of 473.21 g/mol, XLogP of 5.49, 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-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide is sourced from PubChem (CID 66720422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).