1-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one

C20H29BN2O3 — CID 175633849

IUPAC1-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one
SMILESCC1(C)OB(c2ccc3c(c2)CN(CCN2CCCC2=O)C3)OC1(C)C
InChIInChI=1S/C20H29BN2O3/c1-19(2)20(3,4)26-21(25-19)17-8-7-15-13-22(14-16(15)12-17)10-11-23-9-5-6-18(23)24/h7-8,12H,5-6,9-11,13-14H2,1-4H3
InChIKeyITPVETYISYIALG-UHFFFAOYSA-N
MW356.28 g/mol
LogP1.92
Rot. Bonds4

About 1-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one

1-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one (PubChem CID 175633849) has the molecular formula C20H29BN2O3 and a molecular weight of 356.28 g/mol. Its IUPAC name is 1-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one
PubChem CID175633849
Molecular FormulaC20H29BN2O3
Molecular Weight356.28 g/mol
Exact Mass356.23
IUPAC Name1-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one
SMILESCC1(C)OB(c2ccc3c(c2)CN(CCN2CCCC2=O)C3)OC1(C)C
InChIInChI=1S/C20H29BN2O3/c1-19(2)20(3,4)26-21(25-19)17-8-7-15-13-22(14-16(15)12-17)10-11-23-9-5-6-18(23)24/h7-8,12H,5-6,9-11,13-14H2,1-4H3
InChIKeyITPVETYISYIALG-UHFFFAOYSA-N
XLogP1.92
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
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-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one (CID 175633849) is 1-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one is CC1(C)OB(c2ccc3c(c2)CN(CCN2CCCC2=O)C3)OC1(C)C.
What is the InChIKey of 1-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one?
The InChIKey is ITPVETYISYIALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BN2O3/c1-19(2)20(3,4)26-21(25-19)17-8-7-15-13-22(14-16(15)12-17)10-11-23-9-5-6-18(23)24/h7-8,12H,5-6,9-11,13-14H2,1-4H3.
What are the key properties of 1-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one?
1-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one has a molecular weight of 356.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 175633849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).