tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate

C15H26N4O4 — CID 16748158

IUPACtert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCCN2CCN(CC1)C(=O)C2=O
InChIInChI=1S/C15H26N4O4/c1-15(2,3)23-14(22)19-7-5-16-4-6-17-8-9-18(10-11-19)13(21)12(17)20/h16H,4-11H2,1-3H3
InChIKeyQWSHYBMVDXDURV-UHFFFAOYSA-N
MW326.40 g/mol
LogP-0.50
Rot. Bonds

About tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate

tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate (PubChem CID 16748158) has the molecular formula C15H26N4O4 and a molecular weight of 326.40 g/mol. Its IUPAC name is tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
PubChem CID16748158
Molecular FormulaC15H26N4O4
Molecular Weight326.40 g/mol
Exact Mass326.20
IUPAC Nametert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCCN2CCN(CC1)C(=O)C2=O
InChIInChI=1S/C15H26N4O4/c1-15(2,3)23-14(22)19-7-5-16-4-6-17-8-9-18(10-11-19)13(21)12(17)20/h16H,4-11H2,1-3H3
InChIKeyQWSHYBMVDXDURV-UHFFFAOYSA-N
XLogP-0.50
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate?
The IUPAC name of tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate (CID 16748158) is tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate.
What is the SMILES notation for tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate?
The canonical SMILES for tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate is CC(C)(C)OC(=O)N1CCNCCN2CCN(CC1)C(=O)C2=O.
What is the InChIKey of tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate?
The InChIKey is QWSHYBMVDXDURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O4/c1-15(2,3)23-14(22)19-7-5-16-4-6-17-8-9-18(10-11-19)13(21)12(17)20/h16H,4-11H2,1-3H3.
What are the key properties of tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate?
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate has a molecular weight of 326.40 g/mol, XLogP of -0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate is sourced from PubChem (CID 16748158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).