[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid

C13H20BNO3 — CID 54970577

IUPAC[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid
SMILESCOC1CCN(Cc2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C13H20BNO3/c1-18-13-6-8-15(9-7-13)10-11-2-4-12(5-3-11)14(16)17/h2-5,13,16-17H,6-10H2,1H3
InChIKeyAOAZGHICKCJVAX-UHFFFAOYSA-N
MW249.12 g/mol
LogP-0.02
Rot. Bonds4

About [4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid

[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid (PubChem CID 54970577) has the molecular formula C13H20BNO3 and a molecular weight of 249.12 g/mol. Its IUPAC name is [4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid
PubChem CID54970577
Molecular FormulaC13H20BNO3
Molecular Weight249.12 g/mol
Exact Mass249.15
IUPAC Name[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid
SMILESCOC1CCN(Cc2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C13H20BNO3/c1-18-13-6-8-15(9-7-13)10-11-2-4-12(5-3-11)14(16)17/h2-5,13,16-17H,6-10H2,1H3
InChIKeyAOAZGHICKCJVAX-UHFFFAOYSA-N
XLogP-0.02
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methanol
CID 112631146
[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54971109
[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid
CID 54971095
N-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 62420771
N'-hydroxy-4-[(4-methoxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 43372970
[4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride
CID 56773619
2-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]propanoic acid
CID 105345668
N-ethyl-2-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]ethanamine
CID 105346947
N-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 62420584
[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methanamine
CID 103531169
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]boronic acid
CID 68627108

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid (CID 54970577) is [4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid is COC1CCN(Cc2ccc(B(O)O)cc2)CC1.
What is the InChIKey of [4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid?
The InChIKey is AOAZGHICKCJVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO3/c1-18-13-6-8-15(9-7-13)10-11-2-4-12(5-3-11)14(16)17/h2-5,13,16-17H,6-10H2,1H3.
What are the key properties of [4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid?
[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 249.12 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 54970577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).