2-(oxetan-3-ylmethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile

C16H22BN3O3 — CID 76847548

IUPAC2-(oxetan-3-ylmethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
SMILESCC1(C)OB(c2cnc(NCC3COC3)c(C#N)c2)OC1(C)C
InChIInChI=1S/C16H22BN3O3/c1-15(2)16(3,4)23-17(22-15)13-5-12(6-18)14(20-8-13)19-7-11-9-21-10-11/h5,8,11H,7,9-10H2,1-4H3,(H,19,20)
InChIKeyBSAAKULLLDLLCW-UHFFFAOYSA-N
MW315.18 g/mol
LogP1.31
Rot. Bonds4

About 2-(oxetan-3-ylmethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile

2-(oxetan-3-ylmethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile (PubChem CID 76847548) has the molecular formula C16H22BN3O3 and a molecular weight of 315.18 g/mol. Its IUPAC name is 2-(oxetan-3-ylmethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(oxetan-3-ylmethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
PubChem CID76847548
Molecular FormulaC16H22BN3O3
Molecular Weight315.18 g/mol
Exact Mass315.18
IUPAC Name2-(oxetan-3-ylmethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
SMILESCC1(C)OB(c2cnc(NCC3COC3)c(C#N)c2)OC1(C)C
InChIInChI=1S/C16H22BN3O3/c1-15(2)16(3,4)23-17(22-15)13-5-12(6-18)14(20-8-13)19-7-11-9-21-10-11/h5,8,11H,7,9-10H2,1-4H3,(H,19,20)
InChIKeyBSAAKULLLDLLCW-UHFFFAOYSA-N
XLogP1.31
TPSA76.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(oxetan-3-ylmethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(R)-methylsulfinyl]ethylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 99905740
2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 76847702
2-(oxolan-3-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 76847586
N-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide
CID 90210897
2-(2-methoxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 76847630
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 46739526
2-(propylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 167723460
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile
CID 56973168
(6-amino-5-cyano-3-pyridinyl)boronic acid;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 159357814
N-ethyl-3-(methoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 59619744
3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 174095079
3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 172645592

Frequently Asked Questions

What is the IUPAC name of 2-(oxetan-3-ylmethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-(oxetan-3-ylmethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile (CID 76847548) is 2-(oxetan-3-ylmethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(oxetan-3-ylmethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(oxetan-3-ylmethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile is CC1(C)OB(c2cnc(NCC3COC3)c(C#N)c2)OC1(C)C.
What is the InChIKey of 2-(oxetan-3-ylmethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
The InChIKey is BSAAKULLLDLLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN3O3/c1-15(2)16(3,4)23-17(22-15)13-5-12(6-18)14(20-8-13)19-7-11-9-21-10-11/h5,8,11H,7,9-10H2,1-4H3,(H,19,20).
What are the key properties of 2-(oxetan-3-ylmethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
2-(oxetan-3-ylmethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile has a molecular weight of 315.18 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxetan-3-ylmethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 76847548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).