4-butyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

C13H17NO3 — CID 58121280

IUPAC4-butyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESCCCCN1C(=O)C2C3CC(C4OC34)C2C1=O
InChIInChI=1S/C13H17NO3/c1-2-3-4-14-12(15)8-6-5-7(9(8)13(14)16)11-10(6)17-11/h6-11H,2-5H2,1H3
InChIKeyIHCVWJFVSKTTSJ-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.80
Rot. Bonds3

About 4-butyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

4-butyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (PubChem CID 58121280) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-butyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.

Molecular Properties

Compound Name4-butyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
PubChem CID58121280
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-butyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESCCCCN1C(=O)C2C3CC(C4OC34)C2C1=O
InChIInChI=1S/C13H17NO3/c1-2-3-4-14-12(15)8-6-5-7(9(8)13(14)16)11-10(6)17-11/h6-11H,2-5H2,1H3
InChIKeyIHCVWJFVSKTTSJ-UHFFFAOYSA-N
XLogP0.80
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The IUPAC name of 4-butyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (CID 58121280) is 4-butyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.
What is the SMILES notation for 4-butyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The canonical SMILES for 4-butyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is CCCCN1C(=O)C2C3CC(C4OC34)C2C1=O.
What is the InChIKey of 4-butyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The InChIKey is IHCVWJFVSKTTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-3-4-14-12(15)8-6-5-7(9(8)13(14)16)11-10(6)17-11/h6-11H,2-5H2,1H3.
What are the key properties of 4-butyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
4-butyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione has a molecular weight of 235.28 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is sourced from PubChem (CID 58121280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).