13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-9-ylboronic acid

C18H30BNO3 — CID 123793502

IUPAC13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-9-ylboronic acid
SMILESOB(O)C1CCC2OC3CCCCC3N3C4CCCCC4C1C23
InChIInChI=1S/C18H30BNO3/c21-19(22)12-9-10-16-18-17(12)11-5-1-2-6-13(11)20(18)14-7-3-4-8-15(14)23-16/h11-18,21-22H,1-10H2
InChIKeyWAMPZPVMERPJCT-UHFFFAOYSA-N
MW319.25 g/mol
LogP2.19
Rot. Bonds1

About 13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-9-ylboronic acid

13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-9-ylboronic acid (PubChem CID 123793502) has the molecular formula C18H30BNO3 and a molecular weight of 319.25 g/mol. Its IUPAC name is 13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-9-ylboronic acid.

Molecular Properties

Compound Name13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-9-ylboronic acid
PubChem CID123793502
Molecular FormulaC18H30BNO3
Molecular Weight319.25 g/mol
Exact Mass319.23
IUPAC Name13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-9-ylboronic acid
SMILESOB(O)C1CCC2OC3CCCCC3N3C4CCCCC4C1C23
InChIInChI=1S/C18H30BNO3/c21-19(22)12-9-10-16-18-17(12)11-5-1-2-6-13(11)20(18)14-7-3-4-8-15(14)23-16/h11-18,21-22H,1-10H2
InChIKeyWAMPZPVMERPJCT-UHFFFAOYSA-N
XLogP2.19
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 52.19
H-Bond Donors ≤ 52
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 13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-9-ylboronic acid?
The IUPAC name of 13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-9-ylboronic acid (CID 123793502) is 13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-9-ylboronic acid.
What is the SMILES notation for 13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-9-ylboronic acid?
The canonical SMILES for 13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-9-ylboronic acid is OB(O)C1CCC2OC3CCCCC3N3C4CCCCC4C1C23.
What is the InChIKey of 13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-9-ylboronic acid?
The InChIKey is WAMPZPVMERPJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BNO3/c21-19(22)12-9-10-16-18-17(12)11-5-1-2-6-13(11)20(18)14-7-3-4-8-15(14)23-16/h11-18,21-22H,1-10H2.
What are the key properties of 13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-9-ylboronic acid?
13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-9-ylboronic acid has a molecular weight of 319.25 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-9-ylboronic acid is sourced from PubChem (CID 123793502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).