6-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one

C14H21BN2O3 — CID 123983533

IUPAC6-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCCC1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21
InChIInChI=1S/C14H21BN2O3/c1-6-9-11-8(12(18)16-9)7-10(17-11)15-19-13(2,3)14(4,5)20-15/h7,9,17H,6H2,1-5H3,(H,16,18)
InChIKeyDIFXVGXYHOKNIF-UHFFFAOYSA-N
MW276.14 g/mol
LogP1.51
Rot. Bonds2

About 6-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one

6-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 123983533) has the molecular formula C14H21BN2O3 and a molecular weight of 276.14 g/mol. Its IUPAC name is 6-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

Compound Name6-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
PubChem CID123983533
Molecular FormulaC14H21BN2O3
Molecular Weight276.14 g/mol
Exact Mass276.16
IUPAC Name6-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCCC1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21
InChIInChI=1S/C14H21BN2O3/c1-6-9-11-8(12(18)16-9)7-10(17-11)15-19-13(2,3)14(4,5)20-15/h7,9,17H,6H2,1-5H3,(H,16,18)
InChIKeyDIFXVGXYHOKNIF-UHFFFAOYSA-N
XLogP1.51
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?
The IUPAC name of 6-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one (CID 123983533) is 6-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one.
What is the SMILES notation for 6-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?
The canonical SMILES for 6-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one is CCC1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21.
What is the InChIKey of 6-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?
The InChIKey is DIFXVGXYHOKNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BN2O3/c1-6-9-11-8(12(18)16-9)7-10(17-11)15-19-13(2,3)14(4,5)20-15/h7,9,17H,6H2,1-5H3,(H,16,18).
What are the key properties of 6-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?
6-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 276.14 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 123983533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).