2-O-benzyl 1-O-tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate

C23H30BNO6 — CID 59402387

IUPAC2-O-benzyl 1-O-tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C23H30BNO6/c1-21(2,3)29-20(27)25-14-17(24-30-22(4,5)23(6,7)31-24)13-18(25)19(26)28-15-16-11-9-8-10-12-16/h8-14H,15H2,1-7H3
InChIKeyLPUMGCGCAHLTFC-UHFFFAOYSA-N
MW427.31 g/mol
LogP3.93
Rot. Bonds4

About 2-O-benzyl 1-O-tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate (PubChem CID 59402387) has the molecular formula C23H30BNO6 and a molecular weight of 427.31 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate
PubChem CID59402387
Molecular FormulaC23H30BNO6
Molecular Weight427.31 g/mol
Exact Mass427.22
IUPAC Name2-O-benzyl 1-O-tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C23H30BNO6/c1-21(2,3)29-20(27)25-14-17(24-30-22(4,5)23(6,7)31-24)13-18(25)19(26)28-15-16-11-9-8-10-12-16/h8-14H,15H2,1-7H3
InChIKeyLPUMGCGCAHLTFC-UHFFFAOYSA-N
XLogP3.93
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate (CID 59402387) is 2-O-benzyl 1-O-tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate?
The InChIKey is LPUMGCGCAHLTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BNO6/c1-21(2,3)29-20(27)25-14-17(24-30-22(4,5)23(6,7)31-24)13-18(25)19(26)28-15-16-11-9-8-10-12-16/h8-14H,15H2,1-7H3.
What are the key properties of 2-O-benzyl 1-O-tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate has a molecular weight of 427.31 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 59402387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).