tritert-butyl 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate

C25H48N4O6 — CID 10940041

IUPACtritert-butyl 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCCNCC1
InChIInChI=1S/C25H48N4O6/c1-23(2,3)33-20(30)27-15-11-16-29(22(32)35-25(7,8)9)19-18-28(14-10-12-26-13-17-27)21(31)34-24(4,5)6/h26H,10-19H2,1-9H3
InChIKeyFIPOUUYFPSMVMX-UHFFFAOYSA-N
MW500.68 g/mol
LogP4.08
Rot. Bonds

About tritert-butyl 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate

tritert-butyl 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate (PubChem CID 10940041) has the molecular formula C25H48N4O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is tritert-butyl 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
PubChem CID10940041
Molecular FormulaC25H48N4O6
Molecular Weight500.68 g/mol
Exact Mass500.36
IUPAC Nametritert-butyl 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCCNCC1
InChIInChI=1S/C25H48N4O6/c1-23(2,3)33-20(30)27-15-11-16-29(22(32)35-25(7,8)9)19-18-28(14-10-12-26-13-17-27)21(31)34-24(4,5)6/h26H,10-19H2,1-9H3
InChIKeyFIPOUUYFPSMVMX-UHFFFAOYSA-N
XLogP4.08
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 54.08
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 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate?
The IUPAC name of tritert-butyl 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate (CID 10940041) is tritert-butyl 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate.
What is the SMILES notation for tritert-butyl 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate?
The canonical SMILES for tritert-butyl 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCCNCC1.
What is the InChIKey of tritert-butyl 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate?
The InChIKey is FIPOUUYFPSMVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N4O6/c1-23(2,3)33-20(30)27-15-11-16-29(22(32)35-25(7,8)9)19-18-28(14-10-12-26-13-17-27)21(31)34-24(4,5)6/h26H,10-19H2,1-9H3.
What are the key properties of tritert-butyl 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate?
tritert-butyl 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate has a molecular weight of 500.68 g/mol, XLogP of 4.08, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate is sourced from PubChem (CID 10940041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).