[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]oxyboronic acid

C9H14BNO5 — CID 18798821

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]oxyboronic acid
SMILESCC(C)(C)OC(=O)n1cccc1OB(O)O
InChIInChI=1S/C9H14BNO5/c1-9(2,3)15-8(12)11-6-4-5-7(11)16-10(13)14/h4-6,13-14H,1-3H3
InChIKeyMYMLZSMMPSNRGR-UHFFFAOYSA-N
MW227.03 g/mol
LogP0.62
Rot. Bonds2

About [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]oxyboronic acid

[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]oxyboronic acid (PubChem CID 18798821) has the molecular formula C9H14BNO5 and a molecular weight of 227.03 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]oxyboronic acid.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]oxyboronic acid
PubChem CID18798821
Molecular FormulaC9H14BNO5
Molecular Weight227.03 g/mol
Exact Mass227.10
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]oxyboronic acid
SMILESCC(C)(C)OC(=O)n1cccc1OB(O)O
InChIInChI=1S/C9H14BNO5/c1-9(2,3)15-8(12)11-6-4-5-7(11)16-10(13)14/h4-6,13-14H,1-3H3
InChIKeyMYMLZSMMPSNRGR-UHFFFAOYSA-N
XLogP0.62
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.03
LogP ≤ 50.62
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]pyrrol-2-yl]oxyboronic acid?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]oxyboronic acid (CID 18798821) is [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]oxyboronic acid.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]oxyboronic acid?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]oxyboronic acid is CC(C)(C)OC(=O)n1cccc1OB(O)O.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]oxyboronic acid?
The InChIKey is MYMLZSMMPSNRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BNO5/c1-9(2,3)15-8(12)11-6-4-5-7(11)16-10(13)14/h4-6,13-14H,1-3H3.
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]oxyboronic acid?
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]oxyboronic acid has a molecular weight of 227.03 g/mol, XLogP of 0.62, 2 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]pyrrol-2-yl]oxyboronic acid is sourced from PubChem (CID 18798821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).