5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate

C38H50BBrN6O8 — CID 159353296

IUPAC5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc3[nH]c(=O)[nH]c3c2)C1.O=c1[nH]c2ccc(Br)cc2[nH]1
InChIInChI=1S/C16H19N3O3.C15H26BNO4.C7H5BrN2O/c1-16(2,3)22-15(21)19-7-6-11(9-19)10-4-5-12-13(8-10)18-14(20)17-12;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;8-4-1-2-5-6(3-4)10-7(11)9-5/h4-6,8H,7,9H2,1-3H3,(H2,17,18,20);8H,9-10H2,1-7H3;1-3H,(H2,9,10,11)
InChIKeyLHPHKGAICUCJSZ-UHFFFAOYSA-N
MW809.57 g/mol
LogP6.90
Rot. Bonds2

About 5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate

5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 159353296) has the molecular formula C38H50BBrN6O8 and a molecular weight of 809.57 g/mol. Its IUPAC name is 5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Name5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID159353296
Molecular FormulaC38H50BBrN6O8
Molecular Weight809.57 g/mol
Exact Mass808.30
IUPAC Name5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc3[nH]c(=O)[nH]c3c2)C1.O=c1[nH]c2ccc(Br)cc2[nH]1
InChIInChI=1S/C16H19N3O3.C15H26BNO4.C7H5BrN2O/c1-16(2,3)22-15(21)19-7-6-11(9-19)10-4-5-12-13(8-10)18-14(20)17-12;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;8-4-1-2-5-6(3-4)10-7(11)9-5/h4-6,8H,7,9H2,1-3H3,(H2,17,18,20);8H,9-10H2,1-7H3;1-3H,(H2,9,10,11)
InChIKeyLHPHKGAICUCJSZ-UHFFFAOYSA-N
XLogP6.90
TPSA174.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.57
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate
CID 155258258
3-bromophenol;tert-butyl 3-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 158948768
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 15836637
tert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 169078999
4-bromo-2-methoxyaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159685114
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969
tert-butyl 3-[3-(4,4,5,5-tetramethyl-3-oxa-2-borabicyclo[4.1.0]heptan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 169217617
3-[(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenol;tert-butyl 3-[7-(3-hydroxyanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;3-[[9-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol;methane;bis(2,2,2-trifluoroacetic acid)
CID 163809784
5-bromo-2-nitropyridine;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methane
CID 159638063
5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 158440782
tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]oct-6-ene-2-carboxylate
CID 147718211
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of 5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate (CID 159353296) is 5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for 5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for 5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc3[nH]c(=O)[nH]c3c2)C1.O=c1[nH]c2ccc(Br)cc2[nH]1.
What is the InChIKey of 5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is LHPHKGAICUCJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3.C15H26BNO4.C7H5BrN2O/c1-16(2,3)22-15(21)19-7-6-11(9-19)10-4-5-12-13(8-10)18-14(20)17-12;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;8-4-1-2-5-6(3-4)10-7(11)9-5/h4-6,8H,7,9H2,1-3H3,(H2,17,18,20);8H,9-10H2,1-7H3;1-3H,(H2,9,10,11).
What are the key properties of 5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?
5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 809.57 g/mol, XLogP of 6.90, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 159353296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).