2-(oxetan-3-yl)-6-(oxolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C18H26BNO4 — CID 172644320

IUPAC2-(oxetan-3-yl)-6-(oxolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cc(C3CCOC3)nc(C3COC3)c2)OC1(C)C
InChIInChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)14-7-15(12-5-6-21-9-12)20-16(8-14)13-10-22-11-13/h7-8,12-13H,5-6,9-11H2,1-4H3
InChIKeyYTIWAHVNPPLFMA-UHFFFAOYSA-N
MW331.22 g/mol
LogP2.00
Rot. Bonds3

About 2-(oxetan-3-yl)-6-(oxolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-(oxetan-3-yl)-6-(oxolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 172644320) has the molecular formula C18H26BNO4 and a molecular weight of 331.22 g/mol. Its IUPAC name is 2-(oxetan-3-yl)-6-(oxolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-(oxetan-3-yl)-6-(oxolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID172644320
Molecular FormulaC18H26BNO4
Molecular Weight331.22 g/mol
Exact Mass331.20
IUPAC Name2-(oxetan-3-yl)-6-(oxolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cc(C3CCOC3)nc(C3COC3)c2)OC1(C)C
InChIInChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)14-7-15(12-5-6-21-9-12)20-16(8-14)13-10-22-11-13/h7-8,12-13H,5-6,9-11H2,1-4H3
InChIKeyYTIWAHVNPPLFMA-UHFFFAOYSA-N
XLogP2.00
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 52.00
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

2-[4-cyclopropyl-3-(oxolan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645354
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753
2-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 172645016
6-(oxetan-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 172644147
N,N-dimethyl-1-[5-(oxolan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 164873222
(3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 155744976
2-(1,3-dioxan-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
CID 172645352
2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172644907
2-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
CID 172645600
2-(oxolan-3-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 76847586
4,4,5,5-tetramethyl-2-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1,3,2-dioxaborolane
CID 90421657
[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-trimethylsilane
CID 15543911

Frequently Asked Questions

What is the IUPAC name of 2-(oxetan-3-yl)-6-(oxolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-(oxetan-3-yl)-6-(oxolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 172644320) is 2-(oxetan-3-yl)-6-(oxolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-(oxetan-3-yl)-6-(oxolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-(oxetan-3-yl)-6-(oxolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2cc(C3CCOC3)nc(C3COC3)c2)OC1(C)C.
What is the InChIKey of 2-(oxetan-3-yl)-6-(oxolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is YTIWAHVNPPLFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)14-7-15(12-5-6-21-9-12)20-16(8-14)13-10-22-11-13/h7-8,12-13H,5-6,9-11H2,1-4H3.
What are the key properties of 2-(oxetan-3-yl)-6-(oxolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-(oxetan-3-yl)-6-(oxolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 331.22 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxetan-3-yl)-6-(oxolan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 172644320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).