[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid

C9H14BNO4 — CID 18450544

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1ccc(B(O)O)c1
InChIInChI=1S/C9H14BNO4/c1-9(2,3)15-8(12)11-5-4-7(6-11)10(13)14/h4-6,13-14H,1-3H3
InChIKeyJTFQDOHHXGSMFC-UHFFFAOYSA-N
MW211.03 g/mol
LogP-0.05
Rot. Bonds1

About [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid

[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid (PubChem CID 18450544) has the molecular formula C9H14BNO4 and a molecular weight of 211.03 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid
PubChem CID18450544
Molecular FormulaC9H14BNO4
Molecular Weight211.03 g/mol
Exact Mass211.10
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1ccc(B(O)O)c1
InChIInChI=1S/C9H14BNO4/c1-9(2,3)15-8(12)11-5-4-7(6-11)10(13)14/h4-6,13-14H,1-3H3
InChIKeyJTFQDOHHXGSMFC-UHFFFAOYSA-N
XLogP-0.05
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.03
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate
CID 10821751
acetaldehyde;tert-butyl 3-methanidylpyrrole-1-carboxylate;yttrium
CID 58101913
tert-butyl 3-(methanesulfonamido)pyrrole-1-carboxylate
CID 175545079
tert-butyl 3-thiophen-3-ylpyrrole-1-carboxylate
CID 59745641
2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid
CID 160621403
tert-butyl 3-(2,3-dimethylbenzoyl)pyrrole-1-carboxylate
CID 177195726
tert-butyl pyrido[3,4-b]indole-2-carboxylate
CID 143173317
tert-butyl 3-bromo-4-methylpyrrole-1-carboxylate
CID 122370031
tert-butyl 3-(1,5-dimethylindol-3-yl)pyrrole-1-carboxylate
CID 118907039
ethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid
CID 91274571
tert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate
CID 141185155
tert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate
CID 66891568

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid (CID 18450544) is [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid is CC(C)(C)OC(=O)n1ccc(B(O)O)c1.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid?
The InChIKey is JTFQDOHHXGSMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BNO4/c1-9(2,3)15-8(12)11-5-4-7(6-11)10(13)14/h4-6,13-14H,1-3H3.
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid?
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid has a molecular weight of 211.03 g/mol, XLogP of -0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid is sourced from PubChem (CID 18450544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).