[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-3-yl]boronic acid

C12H15BN2O4 — CID 66761185

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-3-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1cc(B(O)O)c2ccncc21
InChIInChI=1S/C12H15BN2O4/c1-12(2,3)19-11(16)15-7-9(13(17)18)8-4-5-14-6-10(8)15/h4-7,17-18H,1-3H3
InChIKeyNSNINLFIEPKJOF-UHFFFAOYSA-N
MW262.07 g/mol
LogP0.50
Rot. Bonds1

About [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-3-yl]boronic acid

[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-3-yl]boronic acid (PubChem CID 66761185) has the molecular formula C12H15BN2O4 and a molecular weight of 262.07 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-3-yl]boronic acid.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-3-yl]boronic acid
PubChem CID66761185
Molecular FormulaC12H15BN2O4
Molecular Weight262.07 g/mol
Exact Mass262.11
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-3-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1cc(B(O)O)c2ccncc21
InChIInChI=1S/C12H15BN2O4/c1-12(2,3)19-11(16)15-7-9(13(17)18)8-4-5-14-6-10(8)15/h4-7,17-18H,1-3H3
InChIKeyNSNINLFIEPKJOF-UHFFFAOYSA-N
XLogP0.50
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.07
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-3-yl]boronic acid?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-3-yl]boronic acid (CID 66761185) is [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-3-yl]boronic acid.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-3-yl]boronic acid?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-3-yl]boronic acid is CC(C)(C)OC(=O)n1cc(B(O)O)c2ccncc21.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-3-yl]boronic acid?
The InChIKey is NSNINLFIEPKJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN2O4/c1-12(2,3)19-11(16)15-7-9(13(17)18)8-4-5-14-6-10(8)15/h4-7,17-18H,1-3H3.
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-3-yl]boronic acid?
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-3-yl]boronic acid has a molecular weight of 262.07 g/mol, XLogP of 0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-3-yl]boronic acid is sourced from PubChem (CID 66761185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).