tert-butyl (2S,5S)-5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate

C26H40BBrN2O5 — CID 168857150

IUPACtert-butyl (2S,5S)-5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
SMILESCN1C(=O)[C@H](Cc2ccc(Br)cc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)[C@H]1C(C)(C)C
InChIInChI=1S/C26H40BBrN2O5/c1-23(2,3)21-29(11)20(31)19(30(21)22(32)33-24(4,5)6)14-16-12-13-17(28)15-18(16)27-34-25(7,8)26(9,10)35-27/h12-13,15,19,21H,14H2,1-11H3/t19-,21-/m0/s1
InChIKeyZESQVFUEVSVETG-FPOVZHCZSA-N
MW551.33 g/mol
LogP4.74
Rot. Bonds3

About tert-butyl (2S,5S)-5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate

tert-butyl (2S,5S)-5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate (PubChem CID 168857150) has the molecular formula C26H40BBrN2O5 and a molecular weight of 551.33 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
PubChem CID168857150
Molecular FormulaC26H40BBrN2O5
Molecular Weight551.33 g/mol
Exact Mass550.22
IUPAC Nametert-butyl (2S,5S)-5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
SMILESCN1C(=O)[C@H](Cc2ccc(Br)cc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)[C@H]1C(C)(C)C
InChIInChI=1S/C26H40BBrN2O5/c1-23(2,3)21-29(11)20(31)19(30(21)22(32)33-24(4,5)6)14-16-12-13-17(28)15-18(16)27-34-25(7,8)26(9,10)35-27/h12-13,15,19,21H,14H2,1-11H3/t19-,21-/m0/s1
InChIKeyZESQVFUEVSVETG-FPOVZHCZSA-N
XLogP4.74
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.33
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate (CID 168857150) is tert-butyl (2S,5S)-5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate is CN1C(=O)[C@H](Cc2ccc(Br)cc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)[C@H]1C(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
The InChIKey is ZESQVFUEVSVETG-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H40BBrN2O5/c1-23(2,3)21-29(11)20(31)19(30(21)22(32)33-24(4,5)6)14-16-12-13-17(28)15-18(16)27-34-25(7,8)26(9,10)35-27/h12-13,15,19,21H,14H2,1-11H3/t19-,21-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate?
tert-butyl (2S,5S)-5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate has a molecular weight of 551.33 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-5-[[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 168857150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).