cyclohexylcarbamoyloxy(phenyl)borinic acid

C13H18BNO3 — CID 69181335

IUPACcyclohexylcarbamoyloxy(phenyl)borinic acid
SMILESO=C(NC1CCCCC1)OB(O)c1ccccc1
InChIInChI=1S/C13H18BNO3/c16-13(15-12-9-5-2-6-10-12)18-14(17)11-7-3-1-4-8-11/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)
InChIKeyDNYJBRVSUWOSMU-UHFFFAOYSA-N
MW247.10 g/mol
LogP1.43
Rot. Bonds3

About cyclohexylcarbamoyloxy(phenyl)borinic acid

cyclohexylcarbamoyloxy(phenyl)borinic acid (PubChem CID 69181335) has the molecular formula C13H18BNO3 and a molecular weight of 247.10 g/mol. Its IUPAC name is cyclohexylcarbamoyloxy(phenyl)borinic acid.

Molecular Properties

Compound Namecyclohexylcarbamoyloxy(phenyl)borinic acid
PubChem CID69181335
Molecular FormulaC13H18BNO3
Molecular Weight247.10 g/mol
Exact Mass247.14
IUPAC Namecyclohexylcarbamoyloxy(phenyl)borinic acid
SMILESO=C(NC1CCCCC1)OB(O)c1ccccc1
InChIInChI=1S/C13H18BNO3/c16-13(15-12-9-5-2-6-10-12)18-14(17)11-7-3-1-4-8-11/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)
InChIKeyDNYJBRVSUWOSMU-UHFFFAOYSA-N
XLogP1.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.10
LogP ≤ 51.43
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 cyclohexylcarbamoyloxy(phenyl)borinic acid?
The IUPAC name of cyclohexylcarbamoyloxy(phenyl)borinic acid (CID 69181335) is cyclohexylcarbamoyloxy(phenyl)borinic acid.
What is the SMILES notation for cyclohexylcarbamoyloxy(phenyl)borinic acid?
The canonical SMILES for cyclohexylcarbamoyloxy(phenyl)borinic acid is O=C(NC1CCCCC1)OB(O)c1ccccc1.
What is the InChIKey of cyclohexylcarbamoyloxy(phenyl)borinic acid?
The InChIKey is DNYJBRVSUWOSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO3/c16-13(15-12-9-5-2-6-10-12)18-14(17)11-7-3-1-4-8-11/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16).
What are the key properties of cyclohexylcarbamoyloxy(phenyl)borinic acid?
cyclohexylcarbamoyloxy(phenyl)borinic acid has a molecular weight of 247.10 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylcarbamoyloxy(phenyl)borinic acid is sourced from PubChem (CID 69181335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).