[5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid

C12H16BNO4 — CID 117375091

IUPAC[5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid
SMILESNCC1(c2ccc3c(c2B(O)O)OCO3)CCC1
InChIInChI=1S/C12H16BNO4/c14-6-12(4-1-5-12)8-2-3-9-11(18-7-17-9)10(8)13(15)16/h2-3,15-16H,1,4-7,14H2
InChIKeyLZJUMHKATNPYJW-UHFFFAOYSA-N
MW249.07 g/mol
LogP-0.52
Rot. Bonds3

About [5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid

[5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid (PubChem CID 117375091) has the molecular formula C12H16BNO4 and a molecular weight of 249.07 g/mol. Its IUPAC name is [5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid.

Molecular Properties

Compound Name[5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid
PubChem CID117375091
Molecular FormulaC12H16BNO4
Molecular Weight249.07 g/mol
Exact Mass249.12
IUPAC Name[5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid
SMILESNCC1(c2ccc3c(c2B(O)O)OCO3)CCC1
InChIInChI=1S/C12H16BNO4/c14-6-12(4-1-5-12)8-2-3-9-11(18-7-17-9)10(8)13(15)16/h2-3,15-16H,1,4-7,14H2
InChIKeyLZJUMHKATNPYJW-UHFFFAOYSA-N
XLogP-0.52
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117346782
[1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117497241
4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol
CID 117342196
[1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117448417
[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
CID 117387219
[1-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]cyclobutyl]methanamine
CID 117435342
[1-(5-methoxy-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
CID 117376470
(5-hydroxy-1,3-benzodioxol-4-yl)boronic acid
CID 130034822
6-[1-(aminomethyl)cyclopentyl]-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117376467
[1-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methanamine
CID 117371101
[5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid
CID 117345900
[1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
CID 117351900

Frequently Asked Questions

What is the IUPAC name of [5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid?
The IUPAC name of [5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid (CID 117375091) is [5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid.
What is the SMILES notation for [5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid?
The canonical SMILES for [5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid is NCC1(c2ccc3c(c2B(O)O)OCO3)CCC1.
What is the InChIKey of [5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid?
The InChIKey is LZJUMHKATNPYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO4/c14-6-12(4-1-5-12)8-2-3-9-11(18-7-17-9)10(8)13(15)16/h2-3,15-16H,1,4-7,14H2.
What are the key properties of [5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid?
[5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid has a molecular weight of 249.07 g/mol, XLogP of -0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid is sourced from PubChem (CID 117375091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).