5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methylpentanoic acid

C15H19NO4 — CID 104683036

IUPAC5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methylpentanoic acid
SMILESCC(CCCN1C(=O)C2C3C=CC(C3)C2C1=O)C(=O)O
InChIInChI=1S/C15H19NO4/c1-8(15(19)20)3-2-6-16-13(17)11-9-4-5-10(7-9)12(11)14(16)18/h4-5,8-12H,2-3,6-7H2,1H3,(H,19,20)
InChIKeyHTYQRDRAZYJTGO-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.29
Rot. Bonds5

About 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methylpentanoic acid

5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methylpentanoic acid (PubChem CID 104683036) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methylpentanoic acid
PubChem CID104683036
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methylpentanoic acid
SMILESCC(CCCN1C(=O)C2C3C=CC(C3)C2C1=O)C(=O)O
InChIInChI=1S/C15H19NO4/c1-8(15(19)20)3-2-6-16-13(17)11-9-4-5-10(7-9)12(11)14(16)18/h4-5,8-12H,2-3,6-7H2,1H3,(H,19,20)
InChIKeyHTYQRDRAZYJTGO-UHFFFAOYSA-N
XLogP1.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methylpentanoic acid?
The IUPAC name of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methylpentanoic acid (CID 104683036) is 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methylpentanoic acid.
What is the SMILES notation for 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methylpentanoic acid?
The canonical SMILES for 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methylpentanoic acid is CC(CCCN1C(=O)C2C3C=CC(C3)C2C1=O)C(=O)O.
What is the InChIKey of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methylpentanoic acid?
The InChIKey is HTYQRDRAZYJTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-8(15(19)20)3-2-6-16-13(17)11-9-4-5-10(7-9)12(11)14(16)18/h4-5,8-12H,2-3,6-7H2,1H3,(H,19,20).
What are the key properties of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methylpentanoic acid?
5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methylpentanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methylpentanoic acid is sourced from PubChem (CID 104683036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).