[2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid

C14H22BNO4 — CID 64599663

IUPAC[2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
SMILESCOCC1CCN(Cc2ccc(OC)c(B(O)O)c2)C1
InChIInChI=1S/C14H22BNO4/c1-19-10-12-5-6-16(9-12)8-11-3-4-14(20-2)13(7-11)15(17)18/h3-4,7,12,17-18H,5-6,8-10H2,1-2H3
InChIKeyYNVZBOPGLPSEDC-UHFFFAOYSA-N
MW279.14 g/mol
LogP-0.16
Rot. Bonds6

About [2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid

[2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid (PubChem CID 64599663) has the molecular formula C14H22BNO4 and a molecular weight of 279.14 g/mol. Its IUPAC name is [2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
PubChem CID64599663
Molecular FormulaC14H22BNO4
Molecular Weight279.14 g/mol
Exact Mass279.16
IUPAC Name[2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
SMILESCOCC1CCN(Cc2ccc(OC)c(B(O)O)c2)C1
InChIInChI=1S/C14H22BNO4/c1-19-10-12-5-6-16(9-12)8-11-3-4-14(20-2)13(7-11)15(17)18/h3-4,7,12,17-18H,5-6,8-10H2,1-2H3
InChIKeyYNVZBOPGLPSEDC-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

[4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 65327539
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(methoxymethyl)piperidine
CID 113235650
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
[5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid
CID 63635021
1-[4-methoxy-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]ethanone
CID 64596974
N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 62512758
[3-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenyl]boronic acid
CID 63972357
3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine
CID 114800709
3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 64599126
2-[4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 105346064
1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine
CID 112695958
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388236

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid (CID 64599663) is [2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid is COCC1CCN(Cc2ccc(OC)c(B(O)O)c2)C1.
What is the InChIKey of [2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid?
The InChIKey is YNVZBOPGLPSEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO4/c1-19-10-12-5-6-16(9-12)8-11-3-4-14(20-2)13(7-11)15(17)18/h3-4,7,12,17-18H,5-6,8-10H2,1-2H3.
What are the key properties of [2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid?
[2-methoxy-5-[[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 [2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 64599663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).