2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C17H21BN2O3 — CID 131270405

IUPAC2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2ccc(N3CCCC3=O)c(C#N)c2)OC1(C)C
InChIInChI=1S/C17H21BN2O3/c1-16(2)17(3,4)23-18(22-16)13-7-8-14(12(10-13)11-19)20-9-5-6-15(20)21/h7-8,10H,5-6,9H2,1-4H3
InChIKeyWHPKFPFLHGADKS-UHFFFAOYSA-N
MW312.18 g/mol
LogP1.98
Rot. Bonds2

About 2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 131270405) has the molecular formula C17H21BN2O3 and a molecular weight of 312.18 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID131270405
Molecular FormulaC17H21BN2O3
Molecular Weight312.18 g/mol
Exact Mass312.16
IUPAC Name2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2ccc(N3CCCC3=O)c(C#N)c2)OC1(C)C
InChIInChI=1S/C17H21BN2O3/c1-16(2)17(3,4)23-18(22-16)13-7-8-14(12(10-13)11-19)20-9-5-6-15(20)21/h7-8,10H,5-6,9H2,1-4H3
InChIKeyWHPKFPFLHGADKS-UHFFFAOYSA-N
XLogP1.98
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 75486864
1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 166609170
2-(3-fluoropyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 140760789
5-amino-2-(2-oxopyrrolidin-1-yl)benzonitrile
CID 53418340
1-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 166609122
1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 166609103
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pyrrolidin-2-one
CID 166609060
5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile;2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 158780483
2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131747049
1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline
CID 142617795
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
tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172645587

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 131270405) is 2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2ccc(N3CCCC3=O)c(C#N)c2)OC1(C)C.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is WHPKFPFLHGADKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BN2O3/c1-16(2)17(3,4)23-18(22-16)13-7-8-14(12(10-13)11-19)20-9-5-6-15(20)21/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 312.18 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 131270405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).