tert-butyl 5-[(4-bromophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate

C20H29BrN2O3 — CID 546815

IUPACtert-butyl 5-[(4-bromophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
SMILESCN1C(=O)C(Cc2ccc(Br)cc2)N(C(=O)OC(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C20H29BrN2O3/c1-19(2,3)17-22(7)16(24)15(12-13-8-10-14(21)11-9-13)23(17)18(25)26-20(4,5)6/h8-11,15,17H,12H2,1-7H3
InChIKeyOJQLLWCEAGDEBK-UHFFFAOYSA-N
MW425.37 g/mol
LogP4.44
Rot. Bonds2

About tert-butyl 5-[(4-bromophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate

tert-butyl 5-[(4-bromophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate (PubChem CID 546815) has the molecular formula C20H29BrN2O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is tert-butyl 5-[(4-bromophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(4-bromophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
PubChem CID546815
Molecular FormulaC20H29BrN2O3
Molecular Weight425.37 g/mol
Exact Mass424.14
IUPAC Nametert-butyl 5-[(4-bromophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
SMILESCN1C(=O)C(Cc2ccc(Br)cc2)N(C(=O)OC(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C20H29BrN2O3/c1-19(2,3)17-22(7)16(24)15(12-13-8-10-14(21)11-9-13)23(17)18(25)26-20(4,5)6/h8-11,15,17H,12H2,1-7H3
InChIKeyOJQLLWCEAGDEBK-UHFFFAOYSA-N
XLogP4.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4-bromophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 5-[(4-bromophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate (CID 546815) is tert-butyl 5-[(4-bromophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(4-bromophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(4-bromophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate is CN1C(=O)C(Cc2ccc(Br)cc2)N(C(=O)OC(C)(C)C)C1C(C)(C)C.
What is the InChIKey of tert-butyl 5-[(4-bromophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
The InChIKey is OJQLLWCEAGDEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O3/c1-19(2,3)17-22(7)16(24)15(12-13-8-10-14(21)11-9-13)23(17)18(25)26-20(4,5)6/h8-11,15,17H,12H2,1-7H3.
What are the key properties of tert-butyl 5-[(4-bromophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
tert-butyl 5-[(4-bromophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate has a molecular weight of 425.37 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-bromophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 546815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).