5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydroisoindol-1-one

C17H23BN2O3 — CID 170806552

IUPAC5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydroisoindol-1-one
SMILESCC1(C)OB(C(=Cc2ccc3c(c2)CNC3=O)CN)OC1(C)C
InChIInChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)13(9-19)8-11-5-6-14-12(7-11)10-20-15(14)21/h5-8H,9-10,19H2,1-4H3,(H,20,21)
InChIKeyOFUIMQZHZPYKKK-UHFFFAOYSA-N
MW314.19 g/mol
LogP1.90
Rot. Bonds3

About 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydroisoindol-1-one

5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydroisoindol-1-one (PubChem CID 170806552) has the molecular formula C17H23BN2O3 and a molecular weight of 314.19 g/mol. Its IUPAC name is 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydroisoindol-1-one
PubChem CID170806552
Molecular FormulaC17H23BN2O3
Molecular Weight314.19 g/mol
Exact Mass314.18
IUPAC Name5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydroisoindol-1-one
SMILESCC1(C)OB(C(=Cc2ccc3c(c2)CNC3=O)CN)OC1(C)C
InChIInChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)13(9-19)8-11-5-6-14-12(7-11)10-20-15(14)21/h5-8H,9-10,19H2,1-4H3,(H,20,21)
InChIKeyOFUIMQZHZPYKKK-UHFFFAOYSA-N
XLogP1.90
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 51.90
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 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydroisoindol-1-one (CID 170806552) is 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydroisoindol-1-one is CC1(C)OB(C(=Cc2ccc3c(c2)CNC3=O)CN)OC1(C)C.
What is the InChIKey of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydroisoindol-1-one?
The InChIKey is OFUIMQZHZPYKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)13(9-19)8-11-5-6-14-12(7-11)10-20-15(14)21/h5-8H,9-10,19H2,1-4H3,(H,20,21).
What are the key properties of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydroisoindol-1-one?
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydroisoindol-1-one has a molecular weight of 314.19 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 170806552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).