[4-[2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-methylborinic acid

C16H19BN2O3 — CID 58804139

IUPAC[4-[2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(=CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C16H19BN2O3/c1-17(22)18-9-6-12(7-10-18)8-11-19-15(20)13-4-2-3-5-14(13)16(19)21/h2-5,8,22H,6-7,9-11H2,1H3
InChIKeyMJYJREZJIMOBIV-UHFFFAOYSA-N
MW298.15 g/mol
LogP1.42
Rot. Bonds3

About [4-[2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-methylborinic acid

[4-[2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-methylborinic acid (PubChem CID 58804139) has the molecular formula C16H19BN2O3 and a molecular weight of 298.15 g/mol. Its IUPAC name is [4-[2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-methylborinic acid
PubChem CID58804139
Molecular FormulaC16H19BN2O3
Molecular Weight298.15 g/mol
Exact Mass298.15
IUPAC Name[4-[2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(=CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C16H19BN2O3/c1-17(22)18-9-6-12(7-10-18)8-11-19-15(20)13-4-2-3-5-14(13)16(19)21/h2-5,8,22H,6-7,9-11H2,1H3
InChIKeyMJYJREZJIMOBIV-UHFFFAOYSA-N
XLogP1.42
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-piperidin-4-ylideneethyl)isoindole-1,3-dione
CID 18695517
2-[2-(1-butylpiperidin-4-ylidene)ethyl]isoindole-1,3-dione
CID 18695520
CID 89172829
CID 89172829
ethane;2-[(E)-pent-2-enyl]isoindole-1,3-dione
CID 142125300
2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione
CID 123904832
2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione
CID 71285690
2-(3-cyclohexylideneprop-2-enyl)isoindole-1,3-dione
CID 172639657
2-(trimethylstannylmethyl)isoindole-1,3-dione
CID 10426383
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione
CID 13123287
(Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid
CID 121008646
2-[3-(2-phenylphenyl)but-2-enyl]isoindole-1,3-dione
CID 70596495
2-[(2Z,4E)-4-(1,3-dioxoisoindol-2-yl)hexa-2,4-dienyl]isoindole-1,3-dione;ethene
CID 143563260

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-methylborinic acid (CID 58804139) is [4-[2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(=CCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of [4-[2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-methylborinic acid?
The InChIKey is MJYJREZJIMOBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN2O3/c1-17(22)18-9-6-12(7-10-18)8-11-19-15(20)13-4-2-3-5-14(13)16(19)21/h2-5,8,22H,6-7,9-11H2,1H3.
What are the key properties of [4-[2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-methylborinic acid?
[4-[2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-methylborinic acid has a molecular weight of 298.15 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 58804139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).