tert-butyl (2R,5R)-5-bromo-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate

C13H23BrN2O3 — CID 14841400

IUPACtert-butyl (2R,5R)-5-bromo-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
SMILESCN1C(=O)[C@@H](Br)N(C(=O)OC(C)(C)C)[C@@H]1C(C)(C)C
InChIInChI=1S/C13H23BrN2O3/c1-12(2,3)10-15(7)9(17)8(14)16(10)11(18)19-13(4,5)6/h8,10H,1-7H3/t8-,10+/m0/s1
InChIKeyNTNSUYWFJKMZDE-WCBMZHEXSA-N
MW335.24 g/mol
LogP2.79
Rot. Bonds

About tert-butyl (2R,5R)-5-bromo-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate

tert-butyl (2R,5R)-5-bromo-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate (PubChem CID 14841400) has the molecular formula C13H23BrN2O3 and a molecular weight of 335.24 g/mol. Its IUPAC name is tert-butyl (2R,5R)-5-bromo-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-5-bromo-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
PubChem CID14841400
Molecular FormulaC13H23BrN2O3
Molecular Weight335.24 g/mol
Exact Mass334.09
IUPAC Nametert-butyl (2R,5R)-5-bromo-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
SMILESCN1C(=O)[C@@H](Br)N(C(=O)OC(C)(C)C)[C@@H]1C(C)(C)C
InChIInChI=1S/C13H23BrN2O3/c1-12(2,3)10-15(7)9(17)8(14)16(10)11(18)19-13(4,5)6/h8,10H,1-7H3/t8-,10+/m0/s1
InChIKeyNTNSUYWFJKMZDE-WCBMZHEXSA-N
XLogP2.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-5-bromo-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-5-bromo-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate (CID 14841400) is tert-butyl (2R,5R)-5-bromo-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-5-bromo-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-5-bromo-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate is CN1C(=O)[C@@H](Br)N(C(=O)OC(C)(C)C)[C@@H]1C(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R)-5-bromo-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
The InChIKey is NTNSUYWFJKMZDE-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H23BrN2O3/c1-12(2,3)10-15(7)9(17)8(14)16(10)11(18)19-13(4,5)6/h8,10H,1-7H3/t8-,10+/m0/s1.
What are the key properties of tert-butyl (2R,5R)-5-bromo-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
tert-butyl (2R,5R)-5-bromo-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate has a molecular weight of 335.24 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-5-bromo-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 14841400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).