bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate

C53H78N4O9 — CID 138724365

IUPACbis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate
SMILESCC1(C)CC(COC(=O)c2ccc(C(=O)c3ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c(C(=O)OCC4CC(C)(C)NC4(C)C)c3)cc2C(=O)OCC2CC(C)(C)NC2(C)C)C(C)(C)N1
InChIInChI=1S/C53H78N4O9/c1-46(2)23-33(50(9,10)54-46)27-63-42(59)37-19-17-31(21-39(37)44(61)65-29-35-25-48(5,6)56-52(35,13)14)41(58)32-18-20-38(43(60)64-28-34-24-47(3,4)55-51(34,11)12)40(22-32)45(62)66-30-36-26-49(7,8)57-53(36,15)16/h17-22,33-36,54-57H,23-30H2,1-16H3
InChIKeyMDOOFFMNDCCTLV-UHFFFAOYSA-N
MW915.23 g/mol
LogP8.21
Rot. Bonds14

About bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate

bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate (PubChem CID 138724365) has the molecular formula C53H78N4O9 and a molecular weight of 915.23 g/mol. Its IUPAC name is bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate
PubChem CID138724365
Molecular FormulaC53H78N4O9
Molecular Weight915.23 g/mol
Exact Mass914.58
IUPAC Namebis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate
SMILESCC1(C)CC(COC(=O)c2ccc(C(=O)c3ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c(C(=O)OCC4CC(C)(C)NC4(C)C)c3)cc2C(=O)OCC2CC(C)(C)NC2(C)C)C(C)(C)N1
InChIInChI=1S/C53H78N4O9/c1-46(2)23-33(50(9,10)54-46)27-63-42(59)37-19-17-31(21-39(37)44(61)65-29-35-25-48(5,6)56-52(35,13)14)41(58)32-18-20-38(43(60)64-28-34-24-47(3,4)55-51(34,11)12)40(22-32)45(62)66-30-36-26-49(7,8)57-53(36,15)16/h17-22,33-36,54-57H,23-30H2,1-16H3
InChIKeyMDOOFFMNDCCTLV-UHFFFAOYSA-N
XLogP8.21
TPSA170.39 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.23
LogP ≤ 58.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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(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-2,3,6,7-tetracarboxylate
CID 122415077
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 bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate?
The IUPAC name of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate (CID 138724365) is bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate?
The canonical SMILES for bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate is CC1(C)CC(COC(=O)c2ccc(C(=O)c3ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c(C(=O)OCC4CC(C)(C)NC4(C)C)c3)cc2C(=O)OCC2CC(C)(C)NC2(C)C)C(C)(C)N1.
What is the InChIKey of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate?
The InChIKey is MDOOFFMNDCCTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H78N4O9/c1-46(2)23-33(50(9,10)54-46)27-63-42(59)37-19-17-31(21-39(37)44(61)65-29-35-25-48(5,6)56-52(35,13)14)41(58)32-18-20-38(43(60)64-28-34-24-47(3,4)55-51(34,11)12)40(22-32)45(62)66-30-36-26-49(7,8)57-53(36,15)16/h17-22,33-36,54-57H,23-30H2,1-16H3.
What are the key properties of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate?
bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate has a molecular weight of 915.23 g/mol, XLogP of 8.21, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 138724365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).