1-acetamidopentyl-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid

C17H32BNO4 — CID 154226343

IUPAC1-acetamidopentyl-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid
SMILESCCCCC(NC(C)=O)B(O)OC12CC(CCC1(C)O)C2(C)C
InChIInChI=1S/C17H32BNO4/c1-6-7-8-14(19-12(2)20)18(22)23-17-11-13(15(17,3)4)9-10-16(17,5)21/h13-14,21-22H,6-11H2,1-5H3,(H,19,20)
InChIKeyPNBJBJBAXJZLQD-UHFFFAOYSA-N
MW325.26 g/mol
LogP2.05
Rot. Bonds7

About 1-acetamidopentyl-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid

1-acetamidopentyl-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid (PubChem CID 154226343) has the molecular formula C17H32BNO4 and a molecular weight of 325.26 g/mol. Its IUPAC name is 1-acetamidopentyl-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid.

Molecular Properties

Compound Name1-acetamidopentyl-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid
PubChem CID154226343
Molecular FormulaC17H32BNO4
Molecular Weight325.26 g/mol
Exact Mass325.24
IUPAC Name1-acetamidopentyl-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid
SMILESCCCCC(NC(C)=O)B(O)OC12CC(CCC1(C)O)C2(C)C
InChIInChI=1S/C17H32BNO4/c1-6-7-8-14(19-12(2)20)18(22)23-17-11-13(15(17,3)4)9-10-16(17,5)21/h13-14,21-22H,6-11H2,1-5H3,(H,19,20)
InChIKeyPNBJBJBAXJZLQD-UHFFFAOYSA-N
XLogP2.05
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 52.05
H-Bond Donors ≤ 53
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 1-acetamidopentyl-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid?
The IUPAC name of 1-acetamidopentyl-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid (CID 154226343) is 1-acetamidopentyl-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid.
What is the SMILES notation for 1-acetamidopentyl-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid?
The canonical SMILES for 1-acetamidopentyl-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid is CCCCC(NC(C)=O)B(O)OC12CC(CCC1(C)O)C2(C)C.
What is the InChIKey of 1-acetamidopentyl-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid?
The InChIKey is PNBJBJBAXJZLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32BNO4/c1-6-7-8-14(19-12(2)20)18(22)23-17-11-13(15(17,3)4)9-10-16(17,5)21/h13-14,21-22H,6-11H2,1-5H3,(H,19,20).
What are the key properties of 1-acetamidopentyl-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid?
1-acetamidopentyl-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid has a molecular weight of 325.26 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamidopentyl-[(2-hydroxy-2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)oxy]borinic acid is sourced from PubChem (CID 154226343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).