1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-phenylpyrrole-1,2-dicarboxylate;phenylboronic acid

C34H40BBrN2O10 — CID 159293086

IUPAC1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-phenylpyrrole-1,2-dicarboxylate;phenylboronic acid
SMILESCOC(=O)c1c(-c2ccccc2)ccn1C(=O)OC(C)(C)C.COC(=O)c1c(Br)ccn1C(=O)OC(C)(C)C.OB(O)c1ccccc1
InChIInChI=1S/C17H19NO4.C11H14BrNO4.C6H7BO2/c1-17(2,3)22-16(20)18-11-10-13(14(18)15(19)21-4)12-8-6-5-7-9-12;1-11(2,3)17-10(15)13-6-5-7(12)8(13)9(14)16-4;8-7(9)6-4-2-1-3-5-6/h5-11H,1-4H3;5-6H,1-4H3;1-5,8-9H
InChIKeyLAJHSSLQHHZOKS-UHFFFAOYSA-N
MW727.41 g/mol
LogP5.91
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-phenylpyrrole-1,2-dicarboxylate;phenylboronic acid

1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-phenylpyrrole-1,2-dicarboxylate;phenylboronic acid (PubChem CID 159293086) has the molecular formula C34H40BBrN2O10 and a molecular weight of 727.41 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-phenylpyrrole-1,2-dicarboxylate;phenylboronic acid.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-phenylpyrrole-1,2-dicarboxylate;phenylboronic acid
PubChem CID159293086
Molecular FormulaC34H40BBrN2O10
Molecular Weight727.41 g/mol
Exact Mass726.20
IUPAC Name1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-phenylpyrrole-1,2-dicarboxylate;phenylboronic acid
SMILESCOC(=O)c1c(-c2ccccc2)ccn1C(=O)OC(C)(C)C.COC(=O)c1c(Br)ccn1C(=O)OC(C)(C)C.OB(O)c1ccccc1
InChIInChI=1S/C17H19NO4.C11H14BrNO4.C6H7BO2/c1-17(2,3)22-16(20)18-11-10-13(14(18)15(19)21-4)12-8-6-5-7-9-12;1-11(2,3)17-10(15)13-6-5-7(12)8(13)9(14)16-4;8-7(9)6-4-2-1-3-5-6/h5-11H,1-4H3;5-6H,1-4H3;1-5,8-9H
InChIKeyLAJHSSLQHHZOKS-UHFFFAOYSA-N
XLogP5.91
TPSA155.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.41
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 139090230
CID 139090230
Methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988427
Tert-butyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988509
1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate
CID 129314568
1-O-tert-butyl 2-O-methyl 4-(4-fluorophenyl)pyrrole-1,2-dicarboxylate
CID 129314655
1-O-tert-butyl 2-O-methyl 3-phenylpyrrole-1,2-dicarboxylate;methyl 3-phenyl-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetaldehyde
CID 160051661
1-O-tert-butyl 2-O-ethyl 3,4-dimethyl-5-[(E)-2-[4-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1,2-dicarboxylate
CID 102376752
(1,3-Dioxoisoindol-2-yl)methyl 4-bromo-1-methylpyrrole-2-carboxylate
CID 17402324
Methyl 1-benzoyl-3-bromo-1H-pyrrole-2-carboxylate
CID 56845823
Benzyl 1-[6-oxo-6-(2-phenylmethoxycarbonylpyrrol-1-yl)hexanoyl]pyrrole-2-carboxylate
CID 54375929
2-benzyl 1-tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1,2-dicarboxylate
CID 59402387
Ethyl 3-(4-bromophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988450

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-phenylpyrrole-1,2-dicarboxylate;phenylboronic acid?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-phenylpyrrole-1,2-dicarboxylate;phenylboronic acid (CID 159293086) is 1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-phenylpyrrole-1,2-dicarboxylate;phenylboronic acid.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-phenylpyrrole-1,2-dicarboxylate;phenylboronic acid?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-phenylpyrrole-1,2-dicarboxylate;phenylboronic acid is COC(=O)c1c(-c2ccccc2)ccn1C(=O)OC(C)(C)C.COC(=O)c1c(Br)ccn1C(=O)OC(C)(C)C.OB(O)c1ccccc1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-phenylpyrrole-1,2-dicarboxylate;phenylboronic acid?
The InChIKey is LAJHSSLQHHZOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4.C11H14BrNO4.C6H7BO2/c1-17(2,3)22-16(20)18-11-10-13(14(18)15(19)21-4)12-8-6-5-7-9-12;1-11(2,3)17-10(15)13-6-5-7(12)8(13)9(14)16-4;8-7(9)6-4-2-1-3-5-6/h5-11H,1-4H3;5-6H,1-4H3;1-5,8-9H.
What are the key properties of 1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-phenylpyrrole-1,2-dicarboxylate;phenylboronic acid?
1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-phenylpyrrole-1,2-dicarboxylate;phenylboronic acid has a molecular weight of 727.41 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-phenylpyrrole-1,2-dicarboxylate;phenylboronic acid is sourced from PubChem (CID 159293086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).