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

C10H12BNO5 — CID 117345900

IUPAC[5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid
SMILESNCCC(=O)c1ccc2c(c1B(O)O)OCO2
InChIInChI=1S/C10H12BNO5/c12-4-3-7(13)6-1-2-8-10(17-5-16-8)9(6)11(14)15/h1-2,14-15H,3-5,12H2
InChIKeyDWIXYGWBYAKYCB-UHFFFAOYSA-N
MW237.02 g/mol
LogP-1.37
Rot. Bonds4

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

[5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid (PubChem CID 117345900) has the molecular formula C10H12BNO5 and a molecular weight of 237.02 g/mol. Its IUPAC name is [5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid.

Molecular Properties

Compound Name[5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid
PubChem CID117345900
Molecular FormulaC10H12BNO5
Molecular Weight237.02 g/mol
Exact Mass237.08
IUPAC Name[5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid
SMILESNCCC(=O)c1ccc2c(c1B(O)O)OCO2
InChIInChI=1S/C10H12BNO5/c12-4-3-7(13)6-1-2-8-10(17-5-16-8)9(6)11(14)15/h1-2,14-15H,3-5,12H2
InChIKeyDWIXYGWBYAKYCB-UHFFFAOYSA-N
XLogP-1.37
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.02
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117430859
(5-hydroxy-1,3-benzodioxol-4-yl)boronic acid
CID 130034822
4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid
CID 117420925
3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
CID 117322864
[5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid
CID 117375091
[5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid
CID 117388047
2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone
CID 117319352
3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117356143
3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one
CID 117346548
3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one
CID 117464671
ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate
CID 70925429
4-cyano-N-phenyl-1,3-benzodioxole-5-carboxamide
CID 54312869

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid?
The IUPAC name of [5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid (CID 117345900) is [5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid.
What is the SMILES notation for [5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid?
The canonical SMILES for [5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid is NCCC(=O)c1ccc2c(c1B(O)O)OCO2.
What is the InChIKey of [5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid?
The InChIKey is DWIXYGWBYAKYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BNO5/c12-4-3-7(13)6-1-2-8-10(17-5-16-8)9(6)11(14)15/h1-2,14-15H,3-5,12H2.
What are the key properties of [5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid?
[5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid has a molecular weight of 237.02 g/mol, XLogP of -1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid is sourced from PubChem (CID 117345900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).