[3-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]boronic acid

C14H22BNO3 — CID 63972357

IUPAC[3-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]boronic acid
SMILESCOCC1CCN(Cc2cccc(B(O)O)c2)CC1
InChIInChI=1S/C14H22BNO3/c1-19-11-12-5-7-16(8-6-12)10-13-3-2-4-14(9-13)15(17)18/h2-4,9,12,17-18H,5-8,10-11H2,1H3
InChIKeyOKGQATRNWQKYIU-UHFFFAOYSA-N
MW263.15 g/mol
LogP0.22
Rot. Bonds5

About [3-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]boronic acid

[3-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]boronic acid (PubChem CID 63972357) has the molecular formula C14H22BNO3 and a molecular weight of 263.15 g/mol. Its IUPAC name is [3-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]boronic acid
PubChem CID63972357
Molecular FormulaC14H22BNO3
Molecular Weight263.15 g/mol
Exact Mass263.17
IUPAC Name[3-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]boronic acid
SMILESCOCC1CCN(Cc2cccc(B(O)O)c2)CC1
InChIInChI=1S/C14H22BNO3/c1-19-11-12-5-7-16(8-6-12)10-13-3-2-4-14(9-13)15(17)18/h2-4,9,12,17-18H,5-8,10-11H2,1H3
InChIKeyOKGQATRNWQKYIU-UHFFFAOYSA-N
XLogP0.22
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 50.22
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

N-[[3-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]methyl]propan-2-amine
CID 63980069
[3-(morpholin-4-ylmethyl)phenyl]boronic acid
CID 11031409
[2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 64599663
N-[[3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]ethanamine
CID 64583996
[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid
CID 54971146
3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 64599126
2-ethoxy-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenol
CID 82981139
2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107880844
1-[[3-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]pyrazole
CID 99937518
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
3-(methoxymethyl)-N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111737427
[4-[2-[4-(methoxymethyl)piperidin-1-yl]ethoxy]phenyl]boronic acid
CID 63972546

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]boronic acid (CID 63972357) is [3-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]boronic acid is COCC1CCN(Cc2cccc(B(O)O)c2)CC1.
What is the InChIKey of [3-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]boronic acid?
The InChIKey is OKGQATRNWQKYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO3/c1-19-11-12-5-7-16(8-6-12)10-13-3-2-4-14(9-13)15(17)18/h2-4,9,12,17-18H,5-8,10-11H2,1H3.
What are the key properties of [3-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]boronic acid?
[3-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]boronic acid has a molecular weight of 263.15 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 63972357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).