[4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid

C14H22BNO4 — CID 65327539

IUPAC[4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
SMILESCOCC1CCN(Cc2cc(OC)ccc2B(O)O)C1
InChIInChI=1S/C14H22BNO4/c1-19-10-11-5-6-16(8-11)9-12-7-13(20-2)3-4-14(12)15(17)18/h3-4,7,11,17-18H,5-6,8-10H2,1-2H3
InChIKeyKATVSKUURSCRKL-UHFFFAOYSA-N
MW279.14 g/mol
LogP-0.16
Rot. Bonds6

About [4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid

[4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid (PubChem CID 65327539) has the molecular formula C14H22BNO4 and a molecular weight of 279.14 g/mol. Its IUPAC name is [4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
PubChem CID65327539
Molecular FormulaC14H22BNO4
Molecular Weight279.14 g/mol
Exact Mass279.16
IUPAC Name[4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
SMILESCOCC1CCN(Cc2cc(OC)ccc2B(O)O)C1
InChIInChI=1S/C14H22BNO4/c1-19-10-11-5-6-16(8-11)9-12-7-13(20-2)3-4-14(12)15(17)18/h3-4,7,11,17-18H,5-6,8-10H2,1-2H3
InChIKeyKATVSKUURSCRKL-UHFFFAOYSA-N
XLogP-0.16
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]boronic acid
CID 65327480
4-methoxy-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenol
CID 82981208
[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
CID 65323323
[2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 64599663
2-[(3-ethylpyrrolidin-1-yl)methyl]-4-methoxyphenol
CID 113351697
5-methoxy-2-[(3-propylpyrrolidin-1-yl)methyl]phenol
CID 112548941
[2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid
CID 104968437
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691864
[2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid
CID 65327541
1-[4-methoxy-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]ethanone
CID 64596974
1-[4-methoxy-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]ethanol
CID 64597058
3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine
CID 114800372

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid (CID 65327539) is [4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid is COCC1CCN(Cc2cc(OC)ccc2B(O)O)C1.
What is the InChIKey of [4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid?
The InChIKey is KATVSKUURSCRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO4/c1-19-10-11-5-6-16(8-11)9-12-7-13(20-2)3-4-14(12)15(17)18/h3-4,7,11,17-18H,5-6,8-10H2,1-2H3.
What are the key properties of [4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid?
[4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid has a molecular weight of 279.14 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 65327539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).