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

C36H50BBrN2O8 — CID 158948768

IUPAC3-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
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2cccc(O)c2)C1.Oc1cccc(Br)c1
InChIInChI=1S/C15H26BNO4.C15H19NO3.C6H5BrO/c1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;1-15(2,3)19-14(18)16-8-7-12(10-16)11-5-4-6-13(17)9-11;7-5-2-1-3-6(8)4-5/h8H,9-10H2,1-7H3;4-7,9,17H,8,10H2,1-3H3;1-4,8H
InChIKeyJLDSBMZTXBKJLB-UHFFFAOYSA-N
MW729.52 g/mol
LogP7.98
Rot. Bonds2

About 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

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 (PubChem CID 158948768) has the molecular formula C36H50BBrN2O8 and a molecular weight of 729.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID158948768
Molecular FormulaC36H50BBrN2O8
Molecular Weight729.52 g/mol
Exact Mass728.28
IUPAC Name3-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
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2cccc(O)c2)C1.Oc1cccc(Br)c1
InChIInChI=1S/C15H26BNO4.C15H19NO3.C6H5BrO/c1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;1-15(2,3)19-14(18)16-8-7-12(10-16)11-5-4-6-13(17)9-11;7-5-2-1-3-6(8)4-5/h8H,9-10H2,1-7H3;4-7,9,17H,8,10H2,1-3H3;1-4,8H
InChIKeyJLDSBMZTXBKJLB-UHFFFAOYSA-N
XLogP7.98
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.52
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
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-(hydroxymethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 166113960
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
2-bromoaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanethiol
CID 159411259
tert-butyl 4-(6-methoxycarbonylnaphthalen-1-yl)-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;methyl 5-bromonaphthalene-2-carboxylate
CID 159175036
tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate
CID 155258258

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2cccc(O)c2)C1.Oc1cccc(Br)c1.
What is the InChIKey of 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?
The InChIKey is JLDSBMZTXBKJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BNO4.C15H19NO3.C6H5BrO/c1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;1-15(2,3)19-14(18)16-8-7-12(10-16)11-5-4-6-13(17)9-11;7-5-2-1-3-6(8)4-5/h8H,9-10H2,1-7H3;4-7,9,17H,8,10H2,1-3H3;1-4,8H.
What are the key properties of 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?
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 has a molecular weight of 729.52 g/mol, XLogP of 7.98, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158948768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).