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

C34H40BN3O4 — CID 59610722

IUPACtert-butyl (2S)-2-[6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc3)cc2[nH]1
InChIInChI=1S/C34H40BN3O4/c1-32(2,3)40-31(39)38-20-8-9-29(38)30-36-27-19-16-25(21-28(27)37-30)24-12-10-22(11-13-24)23-14-17-26(18-15-23)35-41-33(4,5)34(6,7)42-35/h10-19,21,29H,8-9,20H2,1-7H3,(H,36,37)/t29-/m0/s1
InChIKeyDFNCEWNSAFHGGC-LJAQVGFWSA-N
MW565.52 g/mol
LogP7.27
Rot. Bonds4

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

tert-butyl (2S)-2-[6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59610722) has the molecular formula C34H40BN3O4 and a molecular weight of 565.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59610722
Molecular FormulaC34H40BN3O4
Molecular Weight565.52 g/mol
Exact Mass565.31
IUPAC Nametert-butyl (2S)-2-[6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc3)cc2[nH]1
InChIInChI=1S/C34H40BN3O4/c1-32(2,3)40-31(39)38-20-8-9-29(38)30-36-27-19-16-25(21-28(27)37-30)24-12-10-22(11-13-24)23-14-17-26(18-15-23)35-41-33(4,5)34(6,7)42-35/h10-19,21,29H,8-9,20H2,1-7H3,(H,36,37)/t29-/m0/s1
InChIKeyDFNCEWNSAFHGGC-LJAQVGFWSA-N
XLogP7.27
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 57.27
H-Bond Donors ≤ 51
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)-2-[6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 59610722) is tert-butyl (2S)-2-[6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc3)cc2[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is DFNCEWNSAFHGGC-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H40BN3O4/c1-32(2,3)40-31(39)38-20-8-9-29(38)30-36-27-19-16-25(21-28(27)37-30)24-12-10-22(11-13-24)23-14-17-26(18-15-23)35-41-33(4,5)34(6,7)42-35/h10-19,21,29H,8-9,20H2,1-7H3,(H,36,37)/t29-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 565.52 g/mol, XLogP of 7.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59610722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).