tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole-1-carboxylate

C14H23BN2O4 — CID 44557751

IUPACtert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H23BN2O4/c1-12(2,3)19-11(18)17-8-10(16-9-17)15-20-13(4,5)14(6,7)21-15/h8-9H,1-7H3
InChIKeyZRFDSDXOTBYSLL-UHFFFAOYSA-N
MW294.16 g/mol
LogP1.97
Rot. Bonds1

About tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole-1-carboxylate

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole-1-carboxylate (PubChem CID 44557751) has the molecular formula C14H23BN2O4 and a molecular weight of 294.16 g/mol. Its IUPAC name is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole-1-carboxylate
PubChem CID44557751
Molecular FormulaC14H23BN2O4
Molecular Weight294.16 g/mol
Exact Mass294.18
IUPAC Nametert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H23BN2O4/c1-12(2,3)19-11(18)17-8-10(16-9-17)15-20-13(4,5)14(6,7)21-15/h8-9H,1-7H3
InChIKeyZRFDSDXOTBYSLL-UHFFFAOYSA-N
XLogP1.97
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole-1-carboxylate (CID 44557751) is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole-1-carboxylate?
The InChIKey is ZRFDSDXOTBYSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O4/c1-12(2,3)19-11(18)17-8-10(16-9-17)15-20-13(4,5)14(6,7)21-15/h8-9H,1-7H3.
What are the key properties of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole-1-carboxylate?
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole-1-carboxylate has a molecular weight of 294.16 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole-1-carboxylate is sourced from PubChem (CID 44557751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).