3-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile

C19H25BN2O4 — CID 139021300

IUPAC3-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESCC1(C)OB(C2CCN(C(=O)COc3cccc(C#N)c3)C2)OC1(C)C
InChIInChI=1S/C19H25BN2O4/c1-18(2)19(3,4)26-20(25-18)15-8-9-22(12-15)17(23)13-24-16-7-5-6-14(10-16)11-21/h5-7,10,15H,8-9,12-13H2,1-4H3
InChIKeyXYXAQSMPGLEGDK-UHFFFAOYSA-N
MW356.23 g/mol
LogP2.63
Rot. Bonds4

About 3-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile

3-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile (PubChem CID 139021300) has the molecular formula C19H25BN2O4 and a molecular weight of 356.23 g/mol. Its IUPAC name is 3-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile
PubChem CID139021300
Molecular FormulaC19H25BN2O4
Molecular Weight356.23 g/mol
Exact Mass356.19
IUPAC Name3-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESCC1(C)OB(C2CCN(C(=O)COc3cccc(C#N)c3)C2)OC1(C)C
InChIInChI=1S/C19H25BN2O4/c1-18(2)19(3,4)26-20(25-18)15-8-9-22(12-15)17(23)13-24-16-7-5-6-14(10-16)11-21/h5-7,10,15H,8-9,12-13H2,1-4H3
InChIKeyXYXAQSMPGLEGDK-UHFFFAOYSA-N
XLogP2.63
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 7964565
3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 95737139
3-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethoxy]benzonitrile
CID 166183691
3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 22263976
1-[2-(4-cyanophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63031118
4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 115965203
1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 155499186
2-(3-aminophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114677451
2-(3-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119486393
3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile
CID 2444567
3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile
CID 2444569
2-(3-ethylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262044

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile (CID 139021300) is 3-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile is CC1(C)OB(C2CCN(C(=O)COc3cccc(C#N)c3)C2)OC1(C)C.
What is the InChIKey of 3-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The InChIKey is XYXAQSMPGLEGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O4/c1-18(2)19(3,4)26-20(25-18)15-8-9-22(12-15)17(23)13-24-16-7-5-6-14(10-16)11-21/h5-7,10,15H,8-9,12-13H2,1-4H3.
What are the key properties of 3-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile?
3-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile has a molecular weight of 356.23 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 139021300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).