tert-butyl (5S)-5-[(4-bromo-2-iodophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate

C20H28BrIN2O3 — CID 170055555

IUPACtert-butyl (5S)-5-[(4-bromo-2-iodophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
SMILESCN1C(=O)[C@H](Cc2ccc(Br)cc2I)N(C(=O)OC(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C20H28BrIN2O3/c1-19(2,3)17-23(7)16(25)15(24(17)18(26)27-20(4,5)6)10-12-8-9-13(21)11-14(12)22/h8-9,11,15,17H,10H2,1-7H3/t15-,17?/m0/s1
InChIKeyVQTHEWUAWUMAPM-MYJWUSKBSA-N
MW551.26 g/mol
LogP5.05
Rot. Bonds2

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

tert-butyl (5S)-5-[(4-bromo-2-iodophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate (PubChem CID 170055555) has the molecular formula C20H28BrIN2O3 and a molecular weight of 551.26 g/mol. Its IUPAC name is tert-butyl (5S)-5-[(4-bromo-2-iodophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[(4-bromo-2-iodophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
PubChem CID170055555
Molecular FormulaC20H28BrIN2O3
Molecular Weight551.26 g/mol
Exact Mass550.03
IUPAC Nametert-butyl (5S)-5-[(4-bromo-2-iodophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
SMILESCN1C(=O)[C@H](Cc2ccc(Br)cc2I)N(C(=O)OC(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C20H28BrIN2O3/c1-19(2,3)17-23(7)16(25)15(24(17)18(26)27-20(4,5)6)10-12-8-9-13(21)11-14(12)22/h8-9,11,15,17H,10H2,1-7H3/t15-,17?/m0/s1
InChIKeyVQTHEWUAWUMAPM-MYJWUSKBSA-N
XLogP5.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.26
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[(4-bromo-2-iodophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[(4-bromo-2-iodophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate (CID 170055555) is tert-butyl (5S)-5-[(4-bromo-2-iodophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[(4-bromo-2-iodophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[(4-bromo-2-iodophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate is CN1C(=O)[C@H](Cc2ccc(Br)cc2I)N(C(=O)OC(C)(C)C)C1C(C)(C)C.
What is the InChIKey of tert-butyl (5S)-5-[(4-bromo-2-iodophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
The InChIKey is VQTHEWUAWUMAPM-MYJWUSKBSA-N. The full InChI is InChI=1S/C20H28BrIN2O3/c1-19(2,3)17-23(7)16(25)15(24(17)18(26)27-20(4,5)6)10-12-8-9-13(21)11-14(12)22/h8-9,11,15,17H,10H2,1-7H3/t15-,17?/m0/s1.
What are the key properties of tert-butyl (5S)-5-[(4-bromo-2-iodophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
tert-butyl (5S)-5-[(4-bromo-2-iodophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate has a molecular weight of 551.26 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[(4-bromo-2-iodophenyl)methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 170055555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).