3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1,2-oxazole

C13H24BNO3 — CID 15264673

IUPAC3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1,2-oxazole
SMILESCC(C)(C)C1=NOC(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C13H24BNO3/c1-11(2,3)9-8-10(16-15-9)14-17-12(4,5)13(6,7)18-14/h10H,8H2,1-7H3
InChIKeyQPQXOZJBQXVEOQ-UHFFFAOYSA-N
MW253.15 g/mol
LogP2.81
Rot. Bonds1

About 3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1,2-oxazole

3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1,2-oxazole (PubChem CID 15264673) has the molecular formula C13H24BNO3 and a molecular weight of 253.15 g/mol. Its IUPAC name is 3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1,2-oxazole
PubChem CID15264673
Molecular FormulaC13H24BNO3
Molecular Weight253.15 g/mol
Exact Mass253.18
IUPAC Name3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1,2-oxazole
SMILESCC(C)(C)C1=NOC(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C13H24BNO3/c1-11(2,3)9-8-10(16-15-9)14-17-12(4,5)13(6,7)18-14/h10H,8H2,1-7H3
InChIKeyQPQXOZJBQXVEOQ-UHFFFAOYSA-N
XLogP2.81
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1,2-oxazole (CID 15264673) is 3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1,2-oxazole is CC(C)(C)C1=NOC(B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of 3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1,2-oxazole?
The InChIKey is QPQXOZJBQXVEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BNO3/c1-11(2,3)9-8-10(16-15-9)14-17-12(4,5)13(6,7)18-14/h10H,8H2,1-7H3.
What are the key properties of 3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1,2-oxazole?
3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1,2-oxazole has a molecular weight of 253.15 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 15264673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).