3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C12H15NO3 — CID 106226628

IUPAC3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESC#CC(CCC)N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C12H15NO3/c1-3-5-8(4-2)13-11(14)9-6-7-10(16-9)12(13)15/h2,8-10H,3,5-7H2,1H3
InChIKeySQIUOZFCCWXGIF-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.70
Rot. Bonds3

About 3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 106226628) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID106226628
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESC#CC(CCC)N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C12H15NO3/c1-3-5-8(4-2)13-11(14)9-6-7-10(16-9)12(13)15/h2,8-10H,3,5-7H2,1H3
InChIKeySQIUOZFCCWXGIF-UHFFFAOYSA-N
XLogP0.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.70
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-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 106226628) is 3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is C#CC(CCC)N1C(=O)C2CCC(O2)C1=O.
What is the InChIKey of 3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is SQIUOZFCCWXGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-5-8(4-2)13-11(14)9-6-7-10(16-9)12(13)15/h2,8-10H,3,5-7H2,1H3.
What are the key properties of 3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 221.26 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 106226628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).