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

C20H30BNO4 — CID 90202778

IUPACtert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C20H30BNO4/c1-18(2,3)24-17(23)22-12-15(13-22)14-8-10-16(11-9-14)21-25-19(4,5)20(6,7)26-21/h8-11,15H,12-13H2,1-7H3
InChIKeyBBWNIJFXXRYFBX-UHFFFAOYSA-N
MW359.28 g/mol
LogP3.32
Rot. Bonds2

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

tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate (PubChem CID 90202778) has the molecular formula C20H30BNO4 and a molecular weight of 359.28 g/mol. Its IUPAC name is tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
PubChem CID90202778
Molecular FormulaC20H30BNO4
Molecular Weight359.28 g/mol
Exact Mass359.23
IUPAC Nametert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C20H30BNO4/c1-18(2,3)24-17(23)22-12-15(13-22)14-8-10-16(11-9-14)21-25-19(4,5)20(6,7)26-21/h8-11,15H,12-13H2,1-7H3
InChIKeyBBWNIJFXXRYFBX-UHFFFAOYSA-N
XLogP3.32
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 53.32
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 tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate (CID 90202778) is tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate?
The InChIKey is BBWNIJFXXRYFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BNO4/c1-18(2,3)24-17(23)22-12-15(13-22)14-8-10-16(11-9-14)21-25-19(4,5)20(6,7)26-21/h8-11,15H,12-13H2,1-7H3.
What are the key properties of tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate?
tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate has a molecular weight of 359.28 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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)phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 90202778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).