tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate

C46H74N4O8 — CID 138724122

IUPACtetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate
SMILESCC1(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)c(C(=O)OCC3CC(C)(C)NC3(C)C)cc2C(=O)OCC2CC(C)(C)NC2(C)C)C(C)(C)N1
InChIInChI=1S/C46H74N4O8/c1-39(2)19-27(43(9,10)47-39)23-55-35(51)31-17-33(37(53)57-25-29-21-41(5,6)49-45(29,13)14)34(38(54)58-26-30-22-42(7,8)50-46(30,15)16)18-32(31)36(52)56-24-28-20-40(3,4)48-44(28,11)12/h17-18,27-30,47-50H,19-26H2,1-16H3
InChIKeyVPPGRNPOFJRBBO-UHFFFAOYSA-N
MW811.12 g/mol
LogP6.98
Rot. Bonds12

About tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate

tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate (PubChem CID 138724122) has the molecular formula C46H74N4O8 and a molecular weight of 811.12 g/mol. Its IUPAC name is tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate
PubChem CID138724122
Molecular FormulaC46H74N4O8
Molecular Weight811.12 g/mol
Exact Mass810.55
IUPAC Nametetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate
SMILESCC1(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)c(C(=O)OCC3CC(C)(C)NC3(C)C)cc2C(=O)OCC2CC(C)(C)NC2(C)C)C(C)(C)N1
InChIInChI=1S/C46H74N4O8/c1-39(2)19-27(43(9,10)47-39)23-55-35(51)31-17-33(37(53)57-25-29-21-41(5,6)49-45(29,13)14)34(38(54)58-26-30-22-42(7,8)50-46(30,15)16)18-32(31)36(52)56-24-28-20-40(3,4)48-44(28,11)12/h17-18,27-30,47-50H,19-26H2,1-16H3
InChIKeyVPPGRNPOFJRBBO-UHFFFAOYSA-N
XLogP6.98
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.12
LogP ≤ 56.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylate
CID 138724261
Bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate
CID 138724854
Bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[2-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]benzene-1,3-dicarboxylate
CID 157254174
Bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1-trifluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate
CID 159599532
Tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate
CID 122415059
Tetrakis(2,2,7,7-tetramethylazepan-4-yl) benzene-1,2,4,5-tetracarboxylate
CID 122415061
Tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate
CID 122415062
Tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate
CID 122415087
Tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate
CID 122418438
Tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
CID 122418742
Bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate
CID 138723948
Bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate
CID 138723949

Frequently Asked Questions

What is the IUPAC name of tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate?
The IUPAC name of tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate (CID 138724122) is tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate.
What is the SMILES notation for tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate?
The canonical SMILES for tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate is CC1(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)c(C(=O)OCC3CC(C)(C)NC3(C)C)cc2C(=O)OCC2CC(C)(C)NC2(C)C)C(C)(C)N1.
What is the InChIKey of tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate?
The InChIKey is VPPGRNPOFJRBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H74N4O8/c1-39(2)19-27(43(9,10)47-39)23-55-35(51)31-17-33(37(53)57-25-29-21-41(5,6)49-45(29,13)14)34(38(54)58-26-30-22-42(7,8)50-46(30,15)16)18-32(31)36(52)56-24-28-20-40(3,4)48-44(28,11)12/h17-18,27-30,47-50H,19-26H2,1-16H3.
What are the key properties of tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate?
tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate has a molecular weight of 811.12 g/mol, XLogP of 6.98, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 138724122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).