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

C19H24BrN3O3 — CID 66620455

IUPACtert-butyl 2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C1=NC(C)(c2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C19H24BrN3O3/c1-18(2,3)26-17(25)23-11-5-6-14(23)15-21-16(24)19(4,22-15)12-7-9-13(20)10-8-12/h7-10,14H,5-6,11H2,1-4H3,(H,21,22,24)
InChIKeyWBNUBHSIPIAXCM-UHFFFAOYSA-N
MW422.32 g/mol
LogP3.59
Rot. Bonds2

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

tert-butyl 2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 66620455) has the molecular formula C19H24BrN3O3 and a molecular weight of 422.32 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID66620455
Molecular FormulaC19H24BrN3O3
Molecular Weight422.32 g/mol
Exact Mass421.10
IUPAC Nametert-butyl 2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C1=NC(C)(c2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C19H24BrN3O3/c1-18(2,3)26-17(25)23-11-5-6-14(23)15-21-16(24)19(4,22-15)12-7-9-13(20)10-8-12/h7-10,14H,5-6,11H2,1-4H3,(H,21,22,24)
InChIKeyWBNUBHSIPIAXCM-UHFFFAOYSA-N
XLogP3.59
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 66620455) is tert-butyl 2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C1=NC(C)(c2ccc(Br)cc2)C(=O)N1.
What is the InChIKey of tert-butyl 2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is WBNUBHSIPIAXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O3/c1-18(2,3)26-17(25)23-11-5-6-14(23)15-21-16(24)19(4,22-15)12-7-9-13(20)10-8-12/h7-10,14H,5-6,11H2,1-4H3,(H,21,22,24).
What are the key properties of tert-butyl 2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 422.32 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66620455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).