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

C15H19NO4 — CID 2883060

IUPACmethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H19NO4/c1-7(2)12(15(19)20-3)16-13(17)10-8-4-5-9(6-8)11(10)14(16)18/h4-5,7-12H,6H2,1-3H3
InChIKeyOPRFJHWXEZHHLK-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.99
Rot. Bonds3

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

methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate (PubChem CID 2883060) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate
PubChem CID2883060
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H19NO4/c1-7(2)12(15(19)20-3)16-13(17)10-8-4-5-9(6-8)11(10)14(16)18/h4-5,7-12H,6H2,1-3H3
InChIKeyOPRFJHWXEZHHLK-UHFFFAOYSA-N
XLogP0.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate?
The IUPAC name of methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate (CID 2883060) is methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate is COC(=O)C(C(C)C)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate?
The InChIKey is OPRFJHWXEZHHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-7(2)12(15(19)20-3)16-13(17)10-8-4-5-9(6-8)11(10)14(16)18/h4-5,7-12H,6H2,1-3H3.
What are the key properties of methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate?
methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate has a molecular weight of 277.32 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylbutanoate is sourced from PubChem (CID 2883060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).