(2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C17H20BNO6 — CID 91493514

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCC1(C)OB(c2ccc(C(=O)On3c(O)ccc3O)cc2)OC1(C)C
InChIInChI=1S/C17H20BNO6/c1-16(2)17(3,4)25-18(24-16)12-7-5-11(6-8-12)15(22)23-19-13(20)9-10-14(19)21/h5-10,20-21H,1-4H3
InChIKeyGTTQFYZIZRCPLR-UHFFFAOYSA-N
MW345.16 g/mol
LogP1.47
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

(2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 91493514) has the molecular formula C17H20BNO6 and a molecular weight of 345.16 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID91493514
Molecular FormulaC17H20BNO6
Molecular Weight345.16 g/mol
Exact Mass345.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCC1(C)OB(c2ccc(C(=O)On3c(O)ccc3O)cc2)OC1(C)C
InChIInChI=1S/C17H20BNO6/c1-16(2)17(3,4)25-18(24-16)12-7-5-11(6-8-12)15(22)23-19-13(20)9-10-14(19)21/h5-10,20-21H,1-4H3
InChIKeyGTTQFYZIZRCPLR-UHFFFAOYSA-N
XLogP1.47
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 51.47
H-Bond Donors ≤ 52
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 (2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 91493514) is (2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CC1(C)OB(c2ccc(C(=O)On3c(O)ccc3O)cc2)OC1(C)C.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is GTTQFYZIZRCPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO6/c1-16(2)17(3,4)25-18(24-16)12-7-5-11(6-8-12)15(22)23-19-13(20)9-10-14(19)21/h5-10,20-21H,1-4H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 345.16 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 91493514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).