[5-amino-5-(8-azabicyclo[3.2.1]octan-3-yl)pentyl]boronic acid;carbon dioxide

C13H25BN2O4 — CID 159822906

IUPAC[5-amino-5-(8-azabicyclo[3.2.1]octan-3-yl)pentyl]boronic acid;carbon dioxide
SMILESNC(CCCCB(O)O)C1CC2CCC(C1)N2.O=C=O
InChIInChI=1S/C12H25BN2O2.CO2/c14-12(3-1-2-6-13(16)17)9-7-10-4-5-11(8-9)15-10;2-1-3/h9-12,15-17H,1-8,14H2;
InChIKeyNMLWMZBEGNDJDK-UHFFFAOYSA-N
MW284.16 g/mol
LogP-0.10
Rot. Bonds6

About [5-amino-5-(8-azabicyclo[3.2.1]octan-3-yl)pentyl]boronic acid;carbon dioxide

[5-amino-5-(8-azabicyclo[3.2.1]octan-3-yl)pentyl]boronic acid;carbon dioxide (PubChem CID 159822906) has the molecular formula C13H25BN2O4 and a molecular weight of 284.16 g/mol. Its IUPAC name is [5-amino-5-(8-azabicyclo[3.2.1]octan-3-yl)pentyl]boronic acid;carbon dioxide.

Molecular Properties

Compound Name[5-amino-5-(8-azabicyclo[3.2.1]octan-3-yl)pentyl]boronic acid;carbon dioxide
PubChem CID159822906
Molecular FormulaC13H25BN2O4
Molecular Weight284.16 g/mol
Exact Mass284.19
IUPAC Name[5-amino-5-(8-azabicyclo[3.2.1]octan-3-yl)pentyl]boronic acid;carbon dioxide
SMILESNC(CCCCB(O)O)C1CC2CCC(C1)N2.O=C=O
InChIInChI=1S/C12H25BN2O2.CO2/c14-12(3-1-2-6-13(16)17)9-7-10-4-5-11(8-9)15-10;2-1-3/h9-12,15-17H,1-8,14H2;
InChIKeyNMLWMZBEGNDJDK-UHFFFAOYSA-N
XLogP-0.10
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-5-(8-azabicyclo[3.2.1]octan-3-yl)pentyl]boronic acid;carbon dioxide?
The IUPAC name of [5-amino-5-(8-azabicyclo[3.2.1]octan-3-yl)pentyl]boronic acid;carbon dioxide (CID 159822906) is [5-amino-5-(8-azabicyclo[3.2.1]octan-3-yl)pentyl]boronic acid;carbon dioxide.
What is the SMILES notation for [5-amino-5-(8-azabicyclo[3.2.1]octan-3-yl)pentyl]boronic acid;carbon dioxide?
The canonical SMILES for [5-amino-5-(8-azabicyclo[3.2.1]octan-3-yl)pentyl]boronic acid;carbon dioxide is NC(CCCCB(O)O)C1CC2CCC(C1)N2.O=C=O.
What is the InChIKey of [5-amino-5-(8-azabicyclo[3.2.1]octan-3-yl)pentyl]boronic acid;carbon dioxide?
The InChIKey is NMLWMZBEGNDJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BN2O2.CO2/c14-12(3-1-2-6-13(16)17)9-7-10-4-5-11(8-9)15-10;2-1-3/h9-12,15-17H,1-8,14H2;.
What are the key properties of [5-amino-5-(8-azabicyclo[3.2.1]octan-3-yl)pentyl]boronic acid;carbon dioxide?
[5-amino-5-(8-azabicyclo[3.2.1]octan-3-yl)pentyl]boronic acid;carbon dioxide has a molecular weight of 284.16 g/mol, XLogP of -0.10, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-(8-azabicyclo[3.2.1]octan-3-yl)pentyl]boronic acid;carbon dioxide is sourced from PubChem (CID 159822906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).