tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrrolidine-1-carboxylate

C28H42B2BrN3O6 — CID 90137426

IUPACtert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CC2(C)OB(B3OC(C)(C)C(C)(C)O3)OC2(C)C)C[C@H]1c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C28H42B2BrN3O6/c1-24(2,3)36-23(35)34-16-17(13-21(34)22-32-19-12-11-18(31)14-20(19)33-22)15-28(10)27(8,9)39-30(40-28)29-37-25(4,5)26(6,7)38-29/h11-12,14,17,21H,13,15-16H2,1-10H3,(H,32,33)/t17-,21+,28?/m1/s1
InChIKeyDOKQYNJVOKBNMJ-DGERBDQKSA-N
MW618.19 g/mol
LogP6.26
Rot. Bonds4

About tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 90137426) has the molecular formula C28H42B2BrN3O6 and a molecular weight of 618.19 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID90137426
Molecular FormulaC28H42B2BrN3O6
Molecular Weight618.19 g/mol
Exact Mass617.24
IUPAC Nametert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CC2(C)OB(B3OC(C)(C)C(C)(C)O3)OC2(C)C)C[C@H]1c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C28H42B2BrN3O6/c1-24(2,3)36-23(35)34-16-17(13-21(34)22-32-19-12-11-18(31)14-20(19)33-22)15-28(10)27(8,9)39-30(40-28)29-37-25(4,5)26(6,7)38-29/h11-12,14,17,21H,13,15-16H2,1-10H3,(H,32,33)/t17-,21+,28?/m1/s1
InChIKeyDOKQYNJVOKBNMJ-DGERBDQKSA-N
XLogP6.26
TPSA95.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.19
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrrolidine-1-carboxylate (CID 90137426) is tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CC2(C)OB(B3OC(C)(C)C(C)(C)O3)OC2(C)C)C[C@H]1c1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is DOKQYNJVOKBNMJ-DGERBDQKSA-N. The full InChI is InChI=1S/C28H42B2BrN3O6/c1-24(2,3)36-23(35)34-16-17(13-21(34)22-32-19-12-11-18(31)14-20(19)33-22)15-28(10)27(8,9)39-30(40-28)29-37-25(4,5)26(6,7)38-29/h11-12,14,17,21H,13,15-16H2,1-10H3,(H,32,33)/t17-,21+,28?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 618.19 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(6-bromo-1H-benzimidazol-2-yl)-4-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90137426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).