6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C20H28BNO3 — CID 172647443

IUPAC6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)N3CCC4(CC3)CC4)cc2)OC1(C)C
InChIInChI=1S/C20H28BNO3/c1-18(2)19(3,4)25-21(24-18)16-7-5-15(6-8-16)17(23)22-13-11-20(9-10-20)12-14-22/h5-8H,9-14H2,1-4H3
InChIKeyVUSLWAIGZNFTFC-UHFFFAOYSA-N
MW341.26 g/mol
LogP3.00
Rot. Bonds2

About 6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 172647443) has the molecular formula C20H28BNO3 and a molecular weight of 341.26 g/mol. Its IUPAC name is 6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID172647443
Molecular FormulaC20H28BNO3
Molecular Weight341.26 g/mol
Exact Mass341.22
IUPAC Name6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)N3CCC4(CC3)CC4)cc2)OC1(C)C
InChIInChI=1S/C20H28BNO3/c1-18(2)19(3,4)25-21(24-18)16-7-5-15(6-8-16)17(23)22-13-11-20(9-10-20)12-14-22/h5-8H,9-14H2,1-4H3
InChIKeyVUSLWAIGZNFTFC-UHFFFAOYSA-N
XLogP3.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of 6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 172647443) is 6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for 6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for 6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is CC1(C)OB(c2ccc(C(=O)N3CCC4(CC3)CC4)cc2)OC1(C)C.
What is the InChIKey of 6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is VUSLWAIGZNFTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BNO3/c1-18(2)19(3,4)25-21(24-18)16-7-5-15(6-8-16)17(23)22-13-11-20(9-10-20)12-14-22/h5-8H,9-14H2,1-4H3.
What are the key properties of 6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 341.26 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 172647443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).