[2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid

C15H24BNO3 — CID 104968437

IUPAC[2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CN2[C@H](C)CCC[C@@H]2C)c1
InChIInChI=1S/C15H24BNO3/c1-11-5-4-6-12(2)17(11)10-13-9-14(20-3)7-8-15(13)16(18)19/h7-9,11-12,18-19H,4-6,10H2,1-3H3/t11-,12+
InChIKeyGSEALLYIYDRSBY-TXEJJXNPSA-N
MW277.17 g/mol
LogP1.14
Rot. Bonds4

About [2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid

[2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid (PubChem CID 104968437) has the molecular formula C15H24BNO3 and a molecular weight of 277.17 g/mol. Its IUPAC name is [2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid
PubChem CID104968437
Molecular FormulaC15H24BNO3
Molecular Weight277.17 g/mol
Exact Mass277.18
IUPAC Name[2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CN2[C@H](C)CCC[C@@H]2C)c1
InChIInChI=1S/C15H24BNO3/c1-11-5-4-6-12(2)17(11)10-13-9-14(20-3)7-8-15(13)16(18)19/h7-9,11-12,18-19H,4-6,10H2,1-3H3/t11-,12+
InChIKeyGSEALLYIYDRSBY-TXEJJXNPSA-N
XLogP1.14
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 51.14
H-Bond Donors ≤ 52
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 [2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid?
The IUPAC name of [2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid (CID 104968437) is [2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid?
The canonical SMILES for [2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid is COc1ccc(B(O)O)c(CN2[C@H](C)CCC[C@@H]2C)c1.
What is the InChIKey of [2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid?
The InChIKey is GSEALLYIYDRSBY-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H24BNO3/c1-11-5-4-6-12(2)17(11)10-13-9-14(20-3)7-8-15(13)16(18)19/h7-9,11-12,18-19H,4-6,10H2,1-3H3/t11-,12+.
What are the key properties of [2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid?
[2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid has a molecular weight of 277.17 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 104968437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).