ditert-butyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate

C18H36N4O4 — CID 11974411

IUPACditert-butyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCNCCN(C(=O)OC(C)(C)C)CCNCC1
InChIInChI=1S/C18H36N4O4/c1-17(2,3)25-15(23)21-11-7-19-9-13-22(14-10-20-8-12-21)16(24)26-18(4,5)6/h19-20H,7-14H2,1-6H3
InChIKeyPXQCINUNCOJXGB-UHFFFAOYSA-N
MW372.51 g/mol
LogP1.65
Rot. Bonds

About ditert-butyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate

ditert-butyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate (PubChem CID 11974411) has the molecular formula C18H36N4O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is ditert-butyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
PubChem CID11974411
Molecular FormulaC18H36N4O4
Molecular Weight372.51 g/mol
Exact Mass372.27
IUPAC Nameditert-butyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCNCCN(C(=O)OC(C)(C)C)CCNCC1
InChIInChI=1S/C18H36N4O4/c1-17(2,3)25-15(23)21-11-7-19-9-13-22(14-10-20-8-12-21)16(24)26-18(4,5)6/h19-20H,7-14H2,1-6H3
InChIKeyPXQCINUNCOJXGB-UHFFFAOYSA-N
XLogP1.65
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?
The IUPAC name of ditert-butyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate (CID 11974411) is ditert-butyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate.
What is the SMILES notation for ditert-butyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?
The canonical SMILES for ditert-butyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate is CC(C)(C)OC(=O)N1CCNCCN(C(=O)OC(C)(C)C)CCNCC1.
What is the InChIKey of ditert-butyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?
The InChIKey is PXQCINUNCOJXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O4/c1-17(2,3)25-15(23)21-11-7-19-9-13-22(14-10-20-8-12-21)16(24)26-18(4,5)6/h19-20H,7-14H2,1-6H3.
What are the key properties of ditert-butyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?
ditert-butyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate has a molecular weight of 372.51 g/mol, XLogP of 1.65, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate is sourced from PubChem (CID 11974411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).