[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]boronic acid

C16H23BN4O6 — CID 176759154

IUPAC[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]boronic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnn2ccc(B(O)O)c12
InChIInChI=1S/C16H23BN4O6/c1-15(2,3)26-13(22)21(14(23)27-16(4,5)6)12-11-10(17(24)25)7-8-20(11)19-9-18-12/h7-9,24-25H,1-6H3
InChIKeyIIZPLYDUHBRFHK-UHFFFAOYSA-N
MW378.19 g/mol
LogP1.09
Rot. Bonds2

About [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]boronic acid

[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]boronic acid (PubChem CID 176759154) has the molecular formula C16H23BN4O6 and a molecular weight of 378.19 g/mol. Its IUPAC name is [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]boronic acid.

Molecular Properties

Compound Name[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]boronic acid
PubChem CID176759154
Molecular FormulaC16H23BN4O6
Molecular Weight378.19 g/mol
Exact Mass378.17
IUPAC Name[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]boronic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnn2ccc(B(O)O)c12
InChIInChI=1S/C16H23BN4O6/c1-15(2,3)26-13(22)21(14(23)27-16(4,5)6)12-11-10(17(24)25)7-8-20(11)19-9-18-12/h7-9,24-25H,1-6H3
InChIKeyIIZPLYDUHBRFHK-UHFFFAOYSA-N
XLogP1.09
TPSA126.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.19
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]boronic acid?
The IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]boronic acid (CID 176759154) is [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]boronic acid.
What is the SMILES notation for [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]boronic acid?
The canonical SMILES for [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]boronic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnn2ccc(B(O)O)c12.
What is the InChIKey of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]boronic acid?
The InChIKey is IIZPLYDUHBRFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN4O6/c1-15(2,3)26-13(22)21(14(23)27-16(4,5)6)12-11-10(17(24)25)7-8-20(11)19-9-18-12/h7-9,24-25H,1-6H3.
What are the key properties of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]boronic acid?
[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]boronic acid has a molecular weight of 378.19 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]boronic acid is sourced from PubChem (CID 176759154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).