tert-butyl 1,9-dioxo-2-azaspiro[4.4]non-7-ene-2-carboxylate

C13H17NO4 — CID 134841761

IUPACtert-butyl 1,9-dioxo-2-azaspiro[4.4]non-7-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC=CC2=O)C1=O
InChIInChI=1S/C13H17NO4/c1-12(2,3)18-11(17)14-8-7-13(10(14)16)6-4-5-9(13)15/h4-5H,6-8H2,1-3H3
InChIKeyVDPNUTPERGXGAP-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.67
Rot. Bonds

About tert-butyl 1,9-dioxo-2-azaspiro[4.4]non-7-ene-2-carboxylate

tert-butyl 1,9-dioxo-2-azaspiro[4.4]non-7-ene-2-carboxylate (PubChem CID 134841761) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is tert-butyl 1,9-dioxo-2-azaspiro[4.4]non-7-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,9-dioxo-2-azaspiro[4.4]non-7-ene-2-carboxylate
PubChem CID134841761
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nametert-butyl 1,9-dioxo-2-azaspiro[4.4]non-7-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC=CC2=O)C1=O
InChIInChI=1S/C13H17NO4/c1-12(2,3)18-11(17)14-8-7-13(10(14)16)6-4-5-9(13)15/h4-5H,6-8H2,1-3H3
InChIKeyVDPNUTPERGXGAP-UHFFFAOYSA-N
XLogP1.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 1,9-dioxo-2-azaspiro[4.4]non-7-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate
CID 177802003
Tert-butyl 1-oxo-2-azaspiro[4.4]non-7-ene-2-carboxylate
CID 53493139
Tert-butyl 3-(but-2-enoyl)pyrrolidine-1-carboxylate
CID 90923547
tert-butyl (3S)-3-but-2-enoylpyrrolidine-1-carboxylate
CID 91471892
9-Oxo-2-azaspiro[4.4]non-7-ene-2-carboxylic acid
CID 118173807
Tert-butyl 4-oxo-8-azaspiro[4.5]dec-2-ene-8-carboxylate
CID 118238279
Tert-butyl 6,8-dioxo-2,7-diazaspiro[4.6]undec-9-ene-2-carboxylate
CID 171844097
Tert-butyl 4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate
CID 45789753
tert-butyl (3aS,6aR)-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate
CID 93603138
tert-butyl (3aS,6aS)-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate
CID 93603139
tert-butyl (3aR,6aR)-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate
CID 93603140
tert-butyl (3aR,6aS)-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate
CID 93603141

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,9-dioxo-2-azaspiro[4.4]non-7-ene-2-carboxylate?
The IUPAC name of tert-butyl 1,9-dioxo-2-azaspiro[4.4]non-7-ene-2-carboxylate (CID 134841761) is tert-butyl 1,9-dioxo-2-azaspiro[4.4]non-7-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 1,9-dioxo-2-azaspiro[4.4]non-7-ene-2-carboxylate?
The canonical SMILES for tert-butyl 1,9-dioxo-2-azaspiro[4.4]non-7-ene-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC=CC2=O)C1=O.
What is the InChIKey of tert-butyl 1,9-dioxo-2-azaspiro[4.4]non-7-ene-2-carboxylate?
The InChIKey is VDPNUTPERGXGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-12(2,3)18-11(17)14-8-7-13(10(14)16)6-4-5-9(13)15/h4-5H,6-8H2,1-3H3.
What are the key properties of tert-butyl 1,9-dioxo-2-azaspiro[4.4]non-7-ene-2-carboxylate?
tert-butyl 1,9-dioxo-2-azaspiro[4.4]non-7-ene-2-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,9-dioxo-2-azaspiro[4.4]non-7-ene-2-carboxylate is sourced from PubChem (CID 134841761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).