tert-butyl 6,8-dioxo-2,7-diazaspiro[4.6]undec-9-ene-2-carboxylate

C14H20N2O4 — CID 171844097

IUPACtert-butyl 6,8-dioxo-2,7-diazaspiro[4.6]undec-9-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC=CC(=O)NC2=O)C1
InChIInChI=1S/C14H20N2O4/c1-13(2,3)20-12(19)16-8-7-14(9-16)6-4-5-10(17)15-11(14)18/h4-5H,6-9H2,1-3H3,(H,15,17,18)
InChIKeyQSTFRRLPYMVUJD-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.22
Rot. Bonds

About tert-butyl 6,8-dioxo-2,7-diazaspiro[4.6]undec-9-ene-2-carboxylate

tert-butyl 6,8-dioxo-2,7-diazaspiro[4.6]undec-9-ene-2-carboxylate (PubChem CID 171844097) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is tert-butyl 6,8-dioxo-2,7-diazaspiro[4.6]undec-9-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,8-dioxo-2,7-diazaspiro[4.6]undec-9-ene-2-carboxylate
PubChem CID171844097
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Nametert-butyl 6,8-dioxo-2,7-diazaspiro[4.6]undec-9-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC=CC(=O)NC2=O)C1
InChIInChI=1S/C14H20N2O4/c1-13(2,3)20-12(19)16-8-7-14(9-16)6-4-5-10(17)15-11(14)18/h4-5H,6-9H2,1-3H3,(H,15,17,18)
InChIKeyQSTFRRLPYMVUJD-UHFFFAOYSA-N
XLogP1.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,8-dioxo-2,7-diazaspiro[4.6]undec-9-ene-2-carboxylate?
The IUPAC name of tert-butyl 6,8-dioxo-2,7-diazaspiro[4.6]undec-9-ene-2-carboxylate (CID 171844097) is tert-butyl 6,8-dioxo-2,7-diazaspiro[4.6]undec-9-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 6,8-dioxo-2,7-diazaspiro[4.6]undec-9-ene-2-carboxylate?
The canonical SMILES for tert-butyl 6,8-dioxo-2,7-diazaspiro[4.6]undec-9-ene-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC=CC(=O)NC2=O)C1.
What is the InChIKey of tert-butyl 6,8-dioxo-2,7-diazaspiro[4.6]undec-9-ene-2-carboxylate?
The InChIKey is QSTFRRLPYMVUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-13(2,3)20-12(19)16-8-7-14(9-16)6-4-5-10(17)15-11(14)18/h4-5H,6-9H2,1-3H3,(H,15,17,18).
What are the key properties of tert-butyl 6,8-dioxo-2,7-diazaspiro[4.6]undec-9-ene-2-carboxylate?
tert-butyl 6,8-dioxo-2,7-diazaspiro[4.6]undec-9-ene-2-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,8-dioxo-2,7-diazaspiro[4.6]undec-9-ene-2-carboxylate is sourced from PubChem (CID 171844097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).