tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

C23H44N4O6 — CID 10885210

IUPACtritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCNCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H44N4O6/c1-21(2,3)31-18(28)25-12-10-24-11-13-26(19(29)32-22(4,5)6)15-17-27(16-14-25)20(30)33-23(7,8)9/h24H,10-17H2,1-9H3
InChIKeyZXASHTYJQJMCQR-UHFFFAOYSA-N
MW472.63 g/mol
LogP3.30
Rot. Bonds

About tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (PubChem CID 10885210) has the molecular formula C23H44N4O6 and a molecular weight of 472.63 g/mol. Its IUPAC name is tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
PubChem CID10885210
Molecular FormulaC23H44N4O6
Molecular Weight472.63 g/mol
Exact Mass472.33
IUPAC Nametritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCNCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H44N4O6/c1-21(2,3)31-18(28)25-12-10-24-11-13-26(19(29)32-22(4,5)6)15-17-27(16-14-25)20(30)33-23(7,8)9/h24H,10-17H2,1-9H3
InChIKeyZXASHTYJQJMCQR-UHFFFAOYSA-N
XLogP3.30
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The IUPAC name of tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (CID 10885210) is tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.
What is the SMILES notation for tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The canonical SMILES for tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is CC(C)(C)OC(=O)N1CCNCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The InChIKey is ZXASHTYJQJMCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N4O6/c1-21(2,3)31-18(28)25-12-10-24-11-13-26(19(29)32-22(4,5)6)15-17-27(16-14-25)20(30)33-23(7,8)9/h24H,10-17H2,1-9H3.
What are the key properties of tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate has a molecular weight of 472.63 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is sourced from PubChem (CID 10885210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).