4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid

C11H14BNO6 — CID 117420925

IUPAC4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid
SMILESNC(CCC(=O)O)c1ccc2c(c1B(O)O)OCO2
InChIInChI=1S/C11H14BNO6/c13-7(2-4-9(14)15)6-1-3-8-11(19-5-18-8)10(6)12(16)17/h1,3,7,16-17H,2,4-5,13H2,(H,14,15)
InChIKeyISYAKGRTNGUVAW-UHFFFAOYSA-N
MW267.05 g/mol
LogP-1.04
Rot. Bonds5

About 4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid

4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid (PubChem CID 117420925) has the molecular formula C11H14BNO6 and a molecular weight of 267.05 g/mol. Its IUPAC name is 4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid
PubChem CID117420925
Molecular FormulaC11H14BNO6
Molecular Weight267.05 g/mol
Exact Mass267.09
IUPAC Name4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid
SMILESNC(CCC(=O)O)c1ccc2c(c1B(O)O)OCO2
InChIInChI=1S/C11H14BNO6/c13-7(2-4-9(14)15)6-1-3-8-11(19-5-18-8)10(6)12(16)17/h1,3,7,16-17H,2,4-5,13H2,(H,14,15)
InChIKeyISYAKGRTNGUVAW-UHFFFAOYSA-N
XLogP-1.04
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.05
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117346447
[5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid
CID 117388047
4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 117417148
[5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid
CID 117345900
4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117447612
4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117464341
(5-hydroxy-1,3-benzodioxol-4-yl)boronic acid
CID 130034822
4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117460094
4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid
CID 117463327
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144
4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid
CID 117431935
4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117421363

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid?
The IUPAC name of 4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid (CID 117420925) is 4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid is NC(CCC(=O)O)c1ccc2c(c1B(O)O)OCO2.
What is the InChIKey of 4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid?
The InChIKey is ISYAKGRTNGUVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BNO6/c13-7(2-4-9(14)15)6-1-3-8-11(19-5-18-8)10(6)12(16)17/h1,3,7,16-17H,2,4-5,13H2,(H,14,15).
What are the key properties of 4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid?
4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid has a molecular weight of 267.05 g/mol, XLogP of -1.04, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid is sourced from PubChem (CID 117420925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).