4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

C22H42N4O6 — CID 58918460

IUPAC4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCC(C)OC(=O)N1CCNCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H42N4O6/c1-17(2)30-18(27)24-11-9-23-10-12-25(19(28)31-21(3,4)5)14-16-26(15-13-24)20(29)32-22(6,7)8/h17,23H,9-16H2,1-8H3
InChIKeyVZIYIQSHPLXCIE-UHFFFAOYSA-N
MW458.60 g/mol
LogP2.91
Rot. Bonds1

About 4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (PubChem CID 58918460) has the molecular formula C22H42N4O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is 4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.

Molecular Properties

Compound Name4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
PubChem CID58918460
Molecular FormulaC22H42N4O6
Molecular Weight458.60 g/mol
Exact Mass458.31
IUPAC Name4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCC(C)OC(=O)N1CCNCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H42N4O6/c1-17(2)30-18(27)24-11-9-23-10-12-25(19(28)31-21(3,4)5)14-16-26(15-13-24)20(29)32-22(6,7)8/h17,23H,9-16H2,1-8H3
InChIKeyVZIYIQSHPLXCIE-UHFFFAOYSA-N
XLogP2.91
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate with MolForge

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Related Compounds

ethane;propan-2-yl piperazine-1-carboxylate
CID 142145252
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one
CID 159250302
4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid
CID 142002254
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
tert-butyl piperazine-1-carboxylate;oxolane
CID 162748151
tert-butyl piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine
CID 159944699
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309

Frequently Asked Questions

What is the IUPAC name of 4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The IUPAC name of 4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (CID 58918460) is 4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.
What is the SMILES notation for 4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The canonical SMILES for 4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is CC(C)OC(=O)N1CCNCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The InChIKey is VZIYIQSHPLXCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O6/c1-17(2)30-18(27)24-11-9-23-10-12-25(19(28)31-21(3,4)5)14-16-26(15-13-24)20(29)32-22(6,7)8/h17,23H,9-16H2,1-8H3.
What are the key properties of 4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate has a molecular weight of 458.60 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is sourced from PubChem (CID 58918460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).