1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate;1,4-dioxane;methane;methyl 4-bromo-1H-pyrrole-2-carboxylate

C49H76BBr2N3O19 — CID 157060056

IUPAC1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate;1,4-dioxane;methane;methyl 4-bromo-1H-pyrrole-2-carboxylate
SMILESC.C1COCCO1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cn1C(=O)OC(C)(C)C.COC(=O)c1cc(Br)c[nH]1.COC(=O)c1cc(Br)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26BNO6.C11H14BrNO4.C10H18O5.C6H6BrNO2.C4H8O2.CH4/c1-15(2,3)23-14(21)19-10-11(9-12(19)13(20)22-8)18-24-16(4,5)17(6,7)25-18;1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-10-6(9)5-2-4(7)3-8-5;1-2-6-4-3-5-1;/h9-10H,1-8H3;5-6H,1-4H3;1-6H3;2-3,8H,1H3;1-4H2;1H4
InChIKeyABFNACWPGYHPLS-UHFFFAOYSA-N
MW1181.77 g/mol
LogP10.28
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate;1,4-dioxane;methane;methyl 4-bromo-1H-pyrrole-2-carboxylate

1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate;1,4-dioxane;methane;methyl 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 157060056) has the molecular formula C49H76BBr2N3O19 and a molecular weight of 1181.77 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate;1,4-dioxane;methane;methyl 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate;1,4-dioxane;methane;methyl 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID157060056
Molecular FormulaC49H76BBr2N3O19
Molecular Weight1181.77 g/mol
Exact Mass1179.35
IUPAC Name1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate;1,4-dioxane;methane;methyl 4-bromo-1H-pyrrole-2-carboxylate
SMILESC.C1COCCO1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cn1C(=O)OC(C)(C)C.COC(=O)c1cc(Br)c[nH]1.COC(=O)c1cc(Br)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26BNO6.C11H14BrNO4.C10H18O5.C6H6BrNO2.C4H8O2.CH4/c1-15(2,3)23-14(21)19-10-11(9-12(19)13(20)22-8)18-24-16(4,5)17(6,7)25-18;1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-10-6(9)5-2-4(7)3-8-5;1-2-6-4-3-5-1;/h9-10H,1-8H3;5-6H,1-4H3;1-6H3;2-3,8H,1H3;1-4H2;1H4
InChIKeyABFNACWPGYHPLS-UHFFFAOYSA-N
XLogP10.28
TPSA255.90 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.77
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate;1,4-dioxane;methane;methyl 4-bromo-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate
CID 118990940
1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate
CID 155793118
3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
CID 154704853
tert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 167467809
tert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate
CID 102470068
1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate
CID 67269519
3-bromo-6-methyl-1H-indole;tert-butyl 3-bromo-6-methylindole-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;6-methyl-1H-indole
CID 162027530
tert-butyl 4-[2-acetamido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 140760057
tert-butyl 3-(cyclopropanecarbonylamino)-5-hydroxyindole-1-carboxylate;tert-butyl 3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 175853844
tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate
CID 175066226
tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461383
1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate
CID 139497848

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate;1,4-dioxane;methane;methyl 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate;1,4-dioxane;methane;methyl 4-bromo-1H-pyrrole-2-carboxylate (CID 157060056) is 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate;1,4-dioxane;methane;methyl 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate;1,4-dioxane;methane;methyl 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate;1,4-dioxane;methane;methyl 4-bromo-1H-pyrrole-2-carboxylate is C.C1COCCO1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cn1C(=O)OC(C)(C)C.COC(=O)c1cc(Br)c[nH]1.COC(=O)c1cc(Br)cn1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate;1,4-dioxane;methane;methyl 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is ABFNACWPGYHPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO6.C11H14BrNO4.C10H18O5.C6H6BrNO2.C4H8O2.CH4/c1-15(2,3)23-14(21)19-10-11(9-12(19)13(20)22-8)18-24-16(4,5)17(6,7)25-18;1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-10-6(9)5-2-4(7)3-8-5;1-2-6-4-3-5-1;/h9-10H,1-8H3;5-6H,1-4H3;1-6H3;2-3,8H,1H3;1-4H2;1H4.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate;1,4-dioxane;methane;methyl 4-bromo-1H-pyrrole-2-carboxylate?
1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate;1,4-dioxane;methane;methyl 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 1181.77 g/mol, XLogP of 10.28, 4 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate;1,4-dioxane;methane;methyl 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 157060056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).