3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C10H11NO3 — CID 102690305

IUPAC3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESC#CC(C)N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C10H11NO3/c1-3-6(2)11-9(12)7-4-5-8(14-7)10(11)13/h1,6-8H,4-5H2,2H3
InChIKeyUHQKQXJNYYIIOP-UHFFFAOYSA-N
MW193.20 g/mol
LogP-0.08
Rot. Bonds1

About 3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102690305) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102690305
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESC#CC(C)N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C10H11NO3/c1-3-6(2)11-9(12)7-4-5-8(14-7)10(11)13/h1,6-8H,4-5H2,2H3
InChIKeyUHQKQXJNYYIIOP-UHFFFAOYSA-N
XLogP-0.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102690305) is 3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is C#CC(C)N1C(=O)C2CCC(O2)C1=O.
What is the InChIKey of 3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is UHQKQXJNYYIIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-3-6(2)11-9(12)7-4-5-8(14-7)10(11)13/h1,6-8H,4-5H2,2H3.
What are the key properties of 3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 193.20 g/mol, XLogP of -0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102690305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).