tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate

C17H28BN3O4 — CID 54576812

IUPACtert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C17H28BN3O4/c1-15(2,3)23-14(22)20-10-13(11-20)21-9-12(8-19-21)18-24-16(4,5)17(6,7)25-18/h8-9,13H,10-11H2,1-7H3
InChIKeyJGJAAWHJOWNRBD-UHFFFAOYSA-N
MW349.24 g/mol
LogP1.97
Rot. Bonds2

About tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 54576812) has the molecular formula C17H28BN3O4 and a molecular weight of 349.24 g/mol. Its IUPAC name is tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID54576812
Molecular FormulaC17H28BN3O4
Molecular Weight349.24 g/mol
Exact Mass349.22
IUPAC Nametert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C17H28BN3O4/c1-15(2,3)23-14(22)20-10-13(11-20)21-9-12(8-19-21)18-24-16(4,5)17(6,7)25-18/h8-9,13H,10-11H2,1-7H3
InChIKeyJGJAAWHJOWNRBD-UHFFFAOYSA-N
XLogP1.97
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
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 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate (CID 54576812) is tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1.
What is the InChIKey of tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is JGJAAWHJOWNRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BN3O4/c1-15(2,3)23-14(22)20-10-13(11-20)21-9-12(8-19-21)18-24-16(4,5)17(6,7)25-18/h8-9,13H,10-11H2,1-7H3.
What are the key properties of tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 349.24 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 54576812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).