[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid

C17H26BNO2 — CID 62932300

IUPAC[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(CN2CCC3(CCCCC3)CC2)cc1
InChIInChI=1S/C17H26BNO2/c20-18(21)16-6-4-15(5-7-16)14-19-12-10-17(11-13-19)8-2-1-3-9-17/h4-7,20-21H,1-3,8-14H2
InChIKeyLONLHTPVHWQNFK-UHFFFAOYSA-N
MW287.21 g/mol
LogP1.91
Rot. Bonds3

About [4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid

[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid (PubChem CID 62932300) has the molecular formula C17H26BNO2 and a molecular weight of 287.21 g/mol. Its IUPAC name is [4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid
PubChem CID62932300
Molecular FormulaC17H26BNO2
Molecular Weight287.21 g/mol
Exact Mass287.21
IUPAC Name[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(CN2CCC3(CCCCC3)CC2)cc1
InChIInChI=1S/C17H26BNO2/c20-18(21)16-6-4-15(5-7-16)14-19-12-10-17(11-13-19)8-2-1-3-9-17/h4-7,20-21H,1-3,8-14H2
InChIKeyLONLHTPVHWQNFK-UHFFFAOYSA-N
XLogP1.91
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 51.91
H-Bond Donors ≤ 52
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 [4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid?
The IUPAC name of [4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid (CID 62932300) is [4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid.
What is the SMILES notation for [4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid?
The canonical SMILES for [4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid is OB(O)c1ccc(CN2CCC3(CCCCC3)CC2)cc1.
What is the InChIKey of [4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid?
The InChIKey is LONLHTPVHWQNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO2/c20-18(21)16-6-4-15(5-7-16)14-19-12-10-17(11-13-19)8-2-1-3-9-17/h4-7,20-21H,1-3,8-14H2.
What are the key properties of [4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid?
[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid has a molecular weight of 287.21 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid is sourced from PubChem (CID 62932300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).