5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-oxazole

C14H17BN2O3 — CID 67055971

IUPAC5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-oxazole
SMILESCC1(C)OB(c2cncc(-c3cnco3)c2)OC1(C)C
InChIInChI=1S/C14H17BN2O3/c1-13(2)14(3,4)20-15(19-13)11-5-10(6-16-7-11)12-8-17-9-18-12/h5-9H,1-4H3
InChIKeyTWOHCXKOXNISKF-UHFFFAOYSA-N
MW272.11 g/mol
LogP2.04
Rot. Bonds2

About 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-oxazole

5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-oxazole (PubChem CID 67055971) has the molecular formula C14H17BN2O3 and a molecular weight of 272.11 g/mol. Its IUPAC name is 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-oxazole.

Molecular Properties

Compound Name5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-oxazole
PubChem CID67055971
Molecular FormulaC14H17BN2O3
Molecular Weight272.11 g/mol
Exact Mass272.13
IUPAC Name5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-oxazole
SMILESCC1(C)OB(c2cncc(-c3cnco3)c2)OC1(C)C
InChIInChI=1S/C14H17BN2O3/c1-13(2)14(3,4)20-15(19-13)11-5-10(6-16-7-11)12-8-17-9-18-12/h5-9H,1-4H3
InChIKeyTWOHCXKOXNISKF-UHFFFAOYSA-N
XLogP2.04
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.11
LogP ≤ 52.04
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-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,2-oxazole
CID 170992294
3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 175811221
2-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3,4-oxadiazole
CID 170992305
3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 66520273
3-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 171972792
3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 59638589
3-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 139026357
argon;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 159310309
N,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methanamine
CID 68793134
3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 131375541
3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171969800
3-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 58412294

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-oxazole?
The IUPAC name of 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-oxazole (CID 67055971) is 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-oxazole.
What is the SMILES notation for 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-oxazole?
The canonical SMILES for 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-oxazole is CC1(C)OB(c2cncc(-c3cnco3)c2)OC1(C)C.
What is the InChIKey of 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-oxazole?
The InChIKey is TWOHCXKOXNISKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BN2O3/c1-13(2)14(3,4)20-15(19-13)11-5-10(6-16-7-11)12-8-17-9-18-12/h5-9H,1-4H3.
What are the key properties of 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-oxazole?
5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-oxazole has a molecular weight of 272.11 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-oxazole is sourced from PubChem (CID 67055971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).