tert-butyl 1,4,7,10-tetrazacyclododeca-6,10-diene-1-carboxylate

C13H24N4O2 — CID 70796911

IUPACtert-butyl 1,4,7,10-tetrazacyclododeca-6,10-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C/C=N/CC/N=C/CNCC1
InChIInChI=1S/C13H24N4O2/c1-13(2,3)19-12(18)17-10-8-15-6-4-14-5-7-16-9-11-17/h4,9,15H,5-8,10-11H2,1-3H3/b14-4+,16-9+
InChIKeyNMWGMKFSBBINCF-KYURNAPYSA-N
MW268.36 g/mol
LogP0.97
Rot. Bonds

About tert-butyl 1,4,7,10-tetrazacyclododeca-6,10-diene-1-carboxylate

tert-butyl 1,4,7,10-tetrazacyclododeca-6,10-diene-1-carboxylate (PubChem CID 70796911) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl 1,4,7,10-tetrazacyclododeca-6,10-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,4,7,10-tetrazacyclododeca-6,10-diene-1-carboxylate
PubChem CID70796911
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Nametert-butyl 1,4,7,10-tetrazacyclododeca-6,10-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C/C=N/CC/N=C/CNCC1
InChIInChI=1S/C13H24N4O2/c1-13(2,3)19-12(18)17-10-8-15-6-4-14-5-7-16-9-11-17/h4,9,15H,5-8,10-11H2,1-3H3/b14-4+,16-9+
InChIKeyNMWGMKFSBBINCF-KYURNAPYSA-N
XLogP0.97
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1,4,7,10-tetrazacyclododeca-6,10-diene-1-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 1,4,7,10-tetrazacyclododeca-6,10-diene-1-carboxylate?
The IUPAC name of tert-butyl 1,4,7,10-tetrazacyclododeca-6,10-diene-1-carboxylate (CID 70796911) is tert-butyl 1,4,7,10-tetrazacyclododeca-6,10-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 1,4,7,10-tetrazacyclododeca-6,10-diene-1-carboxylate?
The canonical SMILES for tert-butyl 1,4,7,10-tetrazacyclododeca-6,10-diene-1-carboxylate is CC(C)(C)OC(=O)N1C/C=N/CC/N=C/CNCC1.
What is the InChIKey of tert-butyl 1,4,7,10-tetrazacyclododeca-6,10-diene-1-carboxylate?
The InChIKey is NMWGMKFSBBINCF-KYURNAPYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-13(2,3)19-12(18)17-10-8-15-6-4-14-5-7-16-9-11-17/h4,9,15H,5-8,10-11H2,1-3H3/b14-4+,16-9+.
What are the key properties of tert-butyl 1,4,7,10-tetrazacyclododeca-6,10-diene-1-carboxylate?
tert-butyl 1,4,7,10-tetrazacyclododeca-6,10-diene-1-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,4,7,10-tetrazacyclododeca-6,10-diene-1-carboxylate is sourced from PubChem (CID 70796911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).