[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)acetyl]pyrrolidin-2-yl]boronic acid

C14H19BN2O4 — CID 70319257

IUPAC[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C1C2=C(CCC=C2)CN1CC(=O)N1CCCC1B(O)O
InChIInChI=1S/C14H19BN2O4/c18-13(17-7-3-6-12(17)15(20)21)9-16-8-10-4-1-2-5-11(10)14(16)19/h2,5,12,20-21H,1,3-4,6-9H2
InChIKeyVJBFNQHUXPOQBI-UHFFFAOYSA-N
MW290.13 g/mol
LogP-0.52
Rot. Bonds3

About [1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)acetyl]pyrrolidin-2-yl]boronic acid

[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)acetyl]pyrrolidin-2-yl]boronic acid (PubChem CID 70319257) has the molecular formula C14H19BN2O4 and a molecular weight of 290.13 g/mol. Its IUPAC name is [1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)acetyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)acetyl]pyrrolidin-2-yl]boronic acid
PubChem CID70319257
Molecular FormulaC14H19BN2O4
Molecular Weight290.13 g/mol
Exact Mass290.14
IUPAC Name[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C1C2=C(CCC=C2)CN1CC(=O)N1CCCC1B(O)O
InChIInChI=1S/C14H19BN2O4/c18-13(17-7-3-6-12(17)15(20)21)9-16-8-10-4-1-2-5-11(10)14(16)19/h2,5,12,20-21H,1,3-4,6-9H2
InChIKeyVJBFNQHUXPOQBI-UHFFFAOYSA-N
XLogP-0.52
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)acetyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)acetyl]pyrrolidin-2-yl]boronic acid (CID 70319257) is [1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)acetyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)acetyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)acetyl]pyrrolidin-2-yl]boronic acid is O=C1C2=C(CCC=C2)CN1CC(=O)N1CCCC1B(O)O.
What is the InChIKey of [1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)acetyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is VJBFNQHUXPOQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O4/c18-13(17-7-3-6-12(17)15(20)21)9-16-8-10-4-1-2-5-11(10)14(16)19/h2,5,12,20-21H,1,3-4,6-9H2.
What are the key properties of [1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)acetyl]pyrrolidin-2-yl]boronic acid?
[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)acetyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 290.13 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)acetyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 70319257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).