2-[[6-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]butanoic acid

C17H23BN2O4 — CID 71071755

IUPAC2-[[6-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]butanoic acid
SMILESCCC(Cc1cnc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1)C(=O)O
InChIInChI=1S/C17H23BN2O4/c1-6-12(15(21)22)7-11-8-13(14(9-19)20-10-11)18-23-16(2,3)17(4,5)24-18/h8,10,12H,6-7H2,1-5H3,(H,21,22)
InChIKeySPQXZIIVLHPBLH-UHFFFAOYSA-N
MW330.19 g/mol
LogP1.91
Rot. Bonds5

About 2-[[6-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]butanoic acid

2-[[6-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]butanoic acid (PubChem CID 71071755) has the molecular formula C17H23BN2O4 and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-[[6-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[6-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]butanoic acid
PubChem CID71071755
Molecular FormulaC17H23BN2O4
Molecular Weight330.19 g/mol
Exact Mass330.18
IUPAC Name2-[[6-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]butanoic acid
SMILESCCC(Cc1cnc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1)C(=O)O
InChIInChI=1S/C17H23BN2O4/c1-6-12(15(21)22)7-11-8-13(14(9-19)20-10-11)18-23-16(2,3)17(4,5)24-18/h8,10,12H,6-7H2,1-5H3,(H,21,22)
InChIKeySPQXZIIVLHPBLH-UHFFFAOYSA-N
XLogP1.91
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[6-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]butanoic acid with MolForge

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Related Compounds

2-[(6-chloro-3-pyridinyl)methyl]butanoic acid
CID 83067082
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 46739526
ethyl 2-[[5-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butanoate
CID 153427724
2-[[5-(hydroxymethyl)-2-pyridinyl]methyl]butanoic acid
CID 67022359
2-[[(5-cyanopyrazin-2-yl)amino]methyl]butanoic acid
CID 65226638
2-amino-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
CID 175221640
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674
[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid
CID 151401454
3-[2-[2-(bromomethyl)-3-cyano-5-nitrophenyl]-4,5,5-tris(1-carboxybutan-2-yl)-1,3,2-dioxaborolan-4-yl]pentanoic acid
CID 175181327
2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid
CID 175399838
2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
CID 67119347
2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365

Frequently Asked Questions

What is the IUPAC name of 2-[[6-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]butanoic acid?
The IUPAC name of 2-[[6-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]butanoic acid (CID 71071755) is 2-[[6-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[6-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]butanoic acid?
The canonical SMILES for 2-[[6-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]butanoic acid is CCC(Cc1cnc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1)C(=O)O.
What is the InChIKey of 2-[[6-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]butanoic acid?
The InChIKey is SPQXZIIVLHPBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O4/c1-6-12(15(21)22)7-11-8-13(14(9-19)20-10-11)18-23-16(2,3)17(4,5)24-18/h8,10,12H,6-7H2,1-5H3,(H,21,22).
What are the key properties of 2-[[6-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]butanoic acid?
2-[[6-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]butanoic acid has a molecular weight of 330.19 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]butanoic acid is sourced from PubChem (CID 71071755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).