[2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid

C15H19BN2O6 — CID 175220618

IUPAC[2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid
SMILESCOC(=O)c1cc2c(B(O)O)cc(C)nc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C15H19BN2O6/c1-8-6-10(16(21)22)9-7-11(13(19)23-5)18(12(9)17-8)14(20)24-15(2,3)4/h6-7,21-22H,1-5H3
InChIKeyUNNWGIJDXMFZRX-UHFFFAOYSA-N
MW334.14 g/mol
LogP0.59
Rot. Bonds2

About [2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid

[2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid (PubChem CID 175220618) has the molecular formula C15H19BN2O6 and a molecular weight of 334.14 g/mol. Its IUPAC name is [2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid.

Molecular Properties

Compound Name[2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid
PubChem CID175220618
Molecular FormulaC15H19BN2O6
Molecular Weight334.14 g/mol
Exact Mass334.13
IUPAC Name[2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid
SMILESCOC(=O)c1cc2c(B(O)O)cc(C)nc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C15H19BN2O6/c1-8-6-10(16(21)22)9-7-11(13(19)23-5)18(12(9)17-8)14(20)24-15(2,3)4/h6-7,21-22H,1-5H3
InChIKeyUNNWGIJDXMFZRX-UHFFFAOYSA-N
XLogP0.59
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid?
The IUPAC name of [2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid (CID 175220618) is [2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid.
What is the SMILES notation for [2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid?
The canonical SMILES for [2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid is COC(=O)c1cc2c(B(O)O)cc(C)nc2n1C(=O)OC(C)(C)C.
What is the InChIKey of [2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid?
The InChIKey is UNNWGIJDXMFZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN2O6/c1-8-6-10(16(21)22)9-7-11(13(19)23-5)18(12(9)17-8)14(20)24-15(2,3)4/h6-7,21-22H,1-5H3.
What are the key properties of [2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid?
[2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid has a molecular weight of 334.14 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid is sourced from PubChem (CID 175220618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).