4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]benzoic acid

C17H18N2O4 — CID 46374708

IUPAC4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2c(N3CCCCC3)c(=O)c2=O)cc1
InChIInChI=1S/C17H18N2O4/c20-15-13(14(16(15)21)19-8-2-1-3-9-19)18-10-11-4-6-12(7-5-11)17(22)23/h4-7,18H,1-3,8-10H2,(H,22,23)
InChIKeyGXLJAZLNRHXXNW-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.58
Rot. Bonds5

About 4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]benzoic acid

4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]benzoic acid (PubChem CID 46374708) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]benzoic acid
PubChem CID46374708
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2c(N3CCCCC3)c(=O)c2=O)cc1
InChIInChI=1S/C17H18N2O4/c20-15-13(14(16(15)21)19-8-2-1-3-9-19)18-10-11-4-6-12(7-5-11)17(22)23/h4-7,18H,1-3,8-10H2,(H,22,23)
InChIKeyGXLJAZLNRHXXNW-UHFFFAOYSA-N
XLogP1.58
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]benzoic acid (CID 46374708) is 4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2c(N3CCCCC3)c(=O)c2=O)cc1.
What is the InChIKey of 4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]benzoic acid?
The InChIKey is GXLJAZLNRHXXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-15-13(14(16(15)21)19-8-2-1-3-9-19)18-10-11-4-6-12(7-5-11)17(22)23/h4-7,18H,1-3,8-10H2,(H,22,23).
What are the key properties of 4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]benzoic acid?
4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]benzoic acid has a molecular weight of 314.34 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 46374708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).