tert-butyl (2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate

C46H56BBrN6O6 — CID 159846175

IUPACtert-butyl (2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1
InChIInChI=1S/C26H34BN3O4.C20H22BrN3O2/c1-24(2,3)32-23(31)30-14-8-9-20(30)22-28-19-13-10-16-15-17(11-12-18(16)21(19)29-22)27-33-25(4,5)26(6,7)34-27;1-20(2,3)26-19(25)24-10-4-5-16(24)18-22-15-9-6-12-11-13(21)7-8-14(12)17(15)23-18/h10-13,15,20H,8-9,14H2,1-7H3,(H,28,29);6-9,11,16H,4-5,10H2,1-3H3,(H,22,23)/t20-;16-/m00/s1
InChIKeyNPIHBNCIWWVWNA-DSKTURGPSA-N
MW879.71 g/mol
LogP10.64
Rot. Bonds3

About tert-butyl (2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 159846175) has the molecular formula C46H56BBrN6O6 and a molecular weight of 879.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID159846175
Molecular FormulaC46H56BBrN6O6
Molecular Weight879.71 g/mol
Exact Mass878.35
IUPAC Nametert-butyl (2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1
InChIInChI=1S/C26H34BN3O4.C20H22BrN3O2/c1-24(2,3)32-23(31)30-14-8-9-20(30)22-28-19-13-10-16-15-17(11-12-18(16)21(19)29-22)27-33-25(4,5)26(6,7)34-27;1-20(2,3)26-19(25)24-10-4-5-16(24)18-22-15-9-6-12-11-13(21)7-8-14(12)17(15)23-18/h10-13,15,20H,8-9,14H2,1-7H3,(H,28,29);6-9,11,16H,4-5,10H2,1-3H3,(H,22,23)/t20-;16-/m00/s1
InChIKeyNPIHBNCIWWVWNA-DSKTURGPSA-N
XLogP10.64
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.71
LogP ≤ 510.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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CID 126735488
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CID 53340441
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CID 58226740
tert-butyl (2S)-2-[7-[2-[7-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58384828
tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58427177
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CID 68258735
tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 76619670

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 159846175) is tert-butyl (2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is NPIHBNCIWWVWNA-DSKTURGPSA-N. The full InChI is InChI=1S/C26H34BN3O4.C20H22BrN3O2/c1-24(2,3)32-23(31)30-14-8-9-20(30)22-28-19-13-10-16-15-17(11-12-18(16)21(19)29-22)27-33-25(4,5)26(6,7)34-27;1-20(2,3)26-19(25)24-10-4-5-16(24)18-22-15-9-6-12-11-13(21)7-8-14(12)17(15)23-18/h10-13,15,20H,8-9,14H2,1-7H3,(H,28,29);6-9,11,16H,4-5,10H2,1-3H3,(H,22,23)/t20-;16-/m00/s1.
What are the key properties of tert-butyl (2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 879.71 g/mol, XLogP of 10.64, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159846175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).