1-[4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)phenyl]piperidine

C18H20BNO2 — CID 164613159

IUPAC1-[4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)phenyl]piperidine
SMILESOB1OC(c2ccc(N3CCCCC3)cc2)c2ccccc21
InChIInChI=1S/C18H20BNO2/c21-19-17-7-3-2-6-16(17)18(22-19)14-8-10-15(11-9-14)20-12-4-1-5-13-20/h2-3,6-11,18,21H,1,4-5,12-13H2
InChIKeyJAUYRIGRSLGYJB-UHFFFAOYSA-N
MW293.18 g/mol
LogP2.48
Rot. Bonds2

About 1-[4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)phenyl]piperidine

1-[4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)phenyl]piperidine (PubChem CID 164613159) has the molecular formula C18H20BNO2 and a molecular weight of 293.18 g/mol. Its IUPAC name is 1-[4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)phenyl]piperidine.

Molecular Properties

Compound Name1-[4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)phenyl]piperidine
PubChem CID164613159
Molecular FormulaC18H20BNO2
Molecular Weight293.18 g/mol
Exact Mass293.16
IUPAC Name1-[4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)phenyl]piperidine
SMILESOB1OC(c2ccc(N3CCCCC3)cc2)c2ccccc21
InChIInChI=1S/C18H20BNO2/c21-19-17-7-3-2-6-16(17)18(22-19)14-8-10-15(11-9-14)20-12-4-1-5-13-20/h2-3,6-11,18,21H,1,4-5,12-13H2
InChIKeyJAUYRIGRSLGYJB-UHFFFAOYSA-N
XLogP2.48
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.18
LogP ≤ 52.48
H-Bond Donors ≤ 51
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 1-[4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)phenyl]piperidine?
The IUPAC name of 1-[4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)phenyl]piperidine (CID 164613159) is 1-[4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)phenyl]piperidine.
What is the SMILES notation for 1-[4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)phenyl]piperidine?
The canonical SMILES for 1-[4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)phenyl]piperidine is OB1OC(c2ccc(N3CCCCC3)cc2)c2ccccc21.
What is the InChIKey of 1-[4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)phenyl]piperidine?
The InChIKey is JAUYRIGRSLGYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BNO2/c21-19-17-7-3-2-6-16(17)18(22-19)14-8-10-15(11-9-14)20-12-4-1-5-13-20/h2-3,6-11,18,21H,1,4-5,12-13H2.
What are the key properties of 1-[4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)phenyl]piperidine?
1-[4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)phenyl]piperidine has a molecular weight of 293.18 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)phenyl]piperidine is sourced from PubChem (CID 164613159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).