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

C53H80N4O8 — CID 138724850

IUPACbis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3-[(3-ethyl-2,5,5-trimethylpyrrolidin-3-yl)methoxycarbonyl]-4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate
SMILESCCC1(COC(=O)c2cc(-c3ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c(C(=O)OCC4CC(C)(C)NC4(C)C)c3)ccc2C(=O)OCC2CC(C)(C)NC2(C)C)CC(C)(C)NC1C
InChIInChI=1S/C53H80N4O8/c1-17-53(30-49(9,10)54-32(53)2)31-65-45(61)41-23-34(19-21-39(41)43(59)63-28-36-25-47(5,6)56-51(36,13)14)33-18-20-38(42(58)62-27-35-24-46(3,4)55-50(35,11)12)40(22-33)44(60)64-29-37-26-48(7,8)57-52(37,15)16/h18-23,32,35-37,54-57H,17,24-31H2,1-16H3
InChIKeyDPUBTHYGLHCGSW-UHFFFAOYSA-N
MW901.24 g/mol
LogP9.04
Rot. Bonds14

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

bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3-[(3-ethyl-2,5,5-trimethylpyrrolidin-3-yl)methoxycarbonyl]-4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate (PubChem CID 138724850) has the molecular formula C53H80N4O8 and a molecular weight of 901.24 g/mol. Its IUPAC name is bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3-[(3-ethyl-2,5,5-trimethylpyrrolidin-3-yl)methoxycarbonyl]-4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3-[(3-ethyl-2,5,5-trimethylpyrrolidin-3-yl)methoxycarbonyl]-4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate
PubChem CID138724850
Molecular FormulaC53H80N4O8
Molecular Weight901.24 g/mol
Exact Mass900.60
IUPAC Namebis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3-[(3-ethyl-2,5,5-trimethylpyrrolidin-3-yl)methoxycarbonyl]-4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate
SMILESCCC1(COC(=O)c2cc(-c3ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c(C(=O)OCC4CC(C)(C)NC4(C)C)c3)ccc2C(=O)OCC2CC(C)(C)NC2(C)C)CC(C)(C)NC1C
InChIInChI=1S/C53H80N4O8/c1-17-53(30-49(9,10)54-32(53)2)31-65-45(61)41-23-34(19-21-39(41)43(59)63-28-36-25-47(5,6)56-51(36,13)14)33-18-20-38(42(58)62-27-35-24-46(3,4)55-50(35,11)12)40(22-33)44(60)64-29-37-26-48(7,8)57-52(37,15)16/h18-23,32,35-37,54-57H,17,24-31H2,1-16H3
InChIKeyDPUBTHYGLHCGSW-UHFFFAOYSA-N
XLogP9.04
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.24
LogP ≤ 59.04
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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Frequently Asked Questions

What is the IUPAC name of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3-[(3-ethyl-2,5,5-trimethylpyrrolidin-3-yl)methoxycarbonyl]-4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?
The IUPAC name of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3-[(3-ethyl-2,5,5-trimethylpyrrolidin-3-yl)methoxycarbonyl]-4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate (CID 138724850) is bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3-[(3-ethyl-2,5,5-trimethylpyrrolidin-3-yl)methoxycarbonyl]-4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3-[(3-ethyl-2,5,5-trimethylpyrrolidin-3-yl)methoxycarbonyl]-4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?
The canonical SMILES for bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3-[(3-ethyl-2,5,5-trimethylpyrrolidin-3-yl)methoxycarbonyl]-4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate is CCC1(COC(=O)c2cc(-c3ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c(C(=O)OCC4CC(C)(C)NC4(C)C)c3)ccc2C(=O)OCC2CC(C)(C)NC2(C)C)CC(C)(C)NC1C.
What is the InChIKey of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3-[(3-ethyl-2,5,5-trimethylpyrrolidin-3-yl)methoxycarbonyl]-4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?
The InChIKey is DPUBTHYGLHCGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H80N4O8/c1-17-53(30-49(9,10)54-32(53)2)31-65-45(61)41-23-34(19-21-39(41)43(59)63-28-36-25-47(5,6)56-51(36,13)14)33-18-20-38(42(58)62-27-35-24-46(3,4)55-50(35,11)12)40(22-33)44(60)64-29-37-26-48(7,8)57-52(37,15)16/h18-23,32,35-37,54-57H,17,24-31H2,1-16H3.
What are the key properties of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3-[(3-ethyl-2,5,5-trimethylpyrrolidin-3-yl)methoxycarbonyl]-4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?
bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3-[(3-ethyl-2,5,5-trimethylpyrrolidin-3-yl)methoxycarbonyl]-4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate has a molecular weight of 901.24 g/mol, XLogP of 9.04, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3-[(3-ethyl-2,5,5-trimethylpyrrolidin-3-yl)methoxycarbonyl]-4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 138724850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).