[3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid

C14H22BNO3 — CID 79183713

IUPAC[3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid
SMILESCC1CN(CCOc2cccc(B(O)O)c2)CC1C
InChIInChI=1S/C14H22BNO3/c1-11-9-16(10-12(11)2)6-7-19-14-5-3-4-13(8-14)15(17)18/h3-5,8,11-12,17-18H,6-7,9-10H2,1-2H3
InChIKeyPSGVIGOKFRWDKK-UHFFFAOYSA-N
MW263.15 g/mol
LogP0.33
Rot. Bonds5

About [3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid

[3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid (PubChem CID 79183713) has the molecular formula C14H22BNO3 and a molecular weight of 263.15 g/mol. Its IUPAC name is [3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid
PubChem CID79183713
Molecular FormulaC14H22BNO3
Molecular Weight263.15 g/mol
Exact Mass263.17
IUPAC Name[3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid
SMILESCC1CN(CCOc2cccc(B(O)O)c2)CC1C
InChIInChI=1S/C14H22BNO3/c1-11-9-16(10-12(11)2)6-7-19-14-5-3-4-13(8-14)15(17)18/h3-5,8,11-12,17-18H,6-7,9-10H2,1-2H3
InChIKeyPSGVIGOKFRWDKK-UHFFFAOYSA-N
XLogP0.33
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 ≤ 50.33
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

3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
[3-[2-(2,4-dimethyl-1,4-diazepan-1-yl)ethoxy]phenyl]boronic acid
CID 114087203
[3-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid
CID 63159555
N-[[3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]methyl]cyclopropanamine
CID 79178291
[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid
CID 54971054
[3-[2-(2-propylpiperidin-1-yl)ethoxy]phenyl]boronic acid
CID 83044828
[3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid
CID 54970934
[3-(2-cyclopentyloxyethoxy)phenyl]boronic acid
CID 54971026
[3-[2-(4-methyl-2-oxo-1-pyridinyl)ethoxy]phenyl]boronic acid
CID 62962131
1-[2-(3-aminophenoxy)ethyl]-3-methylpiperidin-4-ol
CID 114677878
(2R,6S)-2,6-dimethyl-4-[2-(3-propoxyphenoxy)ethyl]morpholine
CID 7394222
(2R,6S)-2,6-dimethyl-4-[2-(3-methylphenoxy)ethyl]morpholine
CID 51970005

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid?
The IUPAC name of [3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid (CID 79183713) is [3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid?
The canonical SMILES for [3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid is CC1CN(CCOc2cccc(B(O)O)c2)CC1C.
What is the InChIKey of [3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid?
The InChIKey is PSGVIGOKFRWDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO3/c1-11-9-16(10-12(11)2)6-7-19-14-5-3-4-13(8-14)15(17)18/h3-5,8,11-12,17-18H,6-7,9-10H2,1-2H3.
What are the key properties of [3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid?
[3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid has a molecular weight of 263.15 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 79183713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).