4-but-3-yn-2-yl-2,4-diazaspiro[5.6]dodecane-1,3,5-trione

C14H18N2O3 — CID 114421001

IUPAC4-but-3-yn-2-yl-2,4-diazaspiro[5.6]dodecane-1,3,5-trione
SMILESC#CC(C)N1C(=O)NC(=O)C2(CCCCCC2)C1=O
InChIInChI=1S/C14H18N2O3/c1-3-10(2)16-12(18)14(11(17)15-13(16)19)8-6-4-5-7-9-14/h1,10H,4-9H2,2H3,(H,15,17,19)
InChIKeyPADRMQLFIXIDGH-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.43
Rot. Bonds1

About 4-but-3-yn-2-yl-2,4-diazaspiro[5.6]dodecane-1,3,5-trione

4-but-3-yn-2-yl-2,4-diazaspiro[5.6]dodecane-1,3,5-trione (PubChem CID 114421001) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-but-3-yn-2-yl-2,4-diazaspiro[5.6]dodecane-1,3,5-trione.

Molecular Properties

Compound Name4-but-3-yn-2-yl-2,4-diazaspiro[5.6]dodecane-1,3,5-trione
PubChem CID114421001
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-but-3-yn-2-yl-2,4-diazaspiro[5.6]dodecane-1,3,5-trione
SMILESC#CC(C)N1C(=O)NC(=O)C2(CCCCCC2)C1=O
InChIInChI=1S/C14H18N2O3/c1-3-10(2)16-12(18)14(11(17)15-13(16)19)8-6-4-5-7-9-14/h1,10H,4-9H2,2H3,(H,15,17,19)
InChIKeyPADRMQLFIXIDGH-UHFFFAOYSA-N
XLogP1.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-yn-2-yl-2,4-diazaspiro[5.6]dodecane-1,3,5-trione?
The IUPAC name of 4-but-3-yn-2-yl-2,4-diazaspiro[5.6]dodecane-1,3,5-trione (CID 114421001) is 4-but-3-yn-2-yl-2,4-diazaspiro[5.6]dodecane-1,3,5-trione.
What is the SMILES notation for 4-but-3-yn-2-yl-2,4-diazaspiro[5.6]dodecane-1,3,5-trione?
The canonical SMILES for 4-but-3-yn-2-yl-2,4-diazaspiro[5.6]dodecane-1,3,5-trione is C#CC(C)N1C(=O)NC(=O)C2(CCCCCC2)C1=O.
What is the InChIKey of 4-but-3-yn-2-yl-2,4-diazaspiro[5.6]dodecane-1,3,5-trione?
The InChIKey is PADRMQLFIXIDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-10(2)16-12(18)14(11(17)15-13(16)19)8-6-4-5-7-9-14/h1,10H,4-9H2,2H3,(H,15,17,19).
What are the key properties of 4-but-3-yn-2-yl-2,4-diazaspiro[5.6]dodecane-1,3,5-trione?
4-but-3-yn-2-yl-2,4-diazaspiro[5.6]dodecane-1,3,5-trione has a molecular weight of 262.31 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-yn-2-yl-2,4-diazaspiro[5.6]dodecane-1,3,5-trione is sourced from PubChem (CID 114421001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).