(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-methylprop-2-enoate

C13H15NO4 — CID 154551596

IUPAC(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)ON1C(=O)C2C3C=CC(C3)C2C1O
InChIInChI=1S/C13H15NO4/c1-6(2)13(17)18-14-11(15)9-7-3-4-8(5-7)10(9)12(14)16/h3-4,7-11,15H,1,5H2,2H3
InChIKeyBLTHDSZRSXNMMR-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.62
Rot. Bonds2

About (3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-methylprop-2-enoate

(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-methylprop-2-enoate (PubChem CID 154551596) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-methylprop-2-enoate
PubChem CID154551596
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)ON1C(=O)C2C3C=CC(C3)C2C1O
InChIInChI=1S/C13H15NO4/c1-6(2)13(17)18-14-11(15)9-7-3-4-8(5-7)10(9)12(14)16/h3-4,7-11,15H,1,5H2,2H3
InChIKeyBLTHDSZRSXNMMR-UHFFFAOYSA-N
XLogP0.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-methylprop-2-enoate?
The IUPAC name of (3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-methylprop-2-enoate (CID 154551596) is (3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-methylprop-2-enoate is C=C(C)C(=O)ON1C(=O)C2C3C=CC(C3)C2C1O.
What is the InChIKey of (3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-methylprop-2-enoate?
The InChIKey is BLTHDSZRSXNMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-6(2)13(17)18-14-11(15)9-7-3-4-8(5-7)10(9)12(14)16/h3-4,7-11,15H,1,5H2,2H3.
What are the key properties of (3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-methylprop-2-enoate?
(3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-methylprop-2-enoate has a molecular weight of 249.27 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 154551596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).