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

C56H86N4O8 — CID 138724849

IUPACbis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate
SMILESCN1C(C)(C)CC(COC(=O)c2ccc(-c3ccc(C(=O)OCC4CC(C)(C)N(C)C4(C)C)c(C(=O)OCC4CC(C)(C)N(C)C4(C)C)c3)cc2C(=O)OCC2CC(C)(C)N(C)C2(C)C)C1(C)C
InChIInChI=1S/C56H86N4O8/c1-49(2)27-37(53(9,10)57(49)17)31-65-45(61)41-23-21-35(25-43(41)47(63)67-33-39-29-51(5,6)59(19)55(39,13)14)36-22-24-42(46(62)66-32-38-28-50(3,4)58(18)54(38,11)12)44(26-36)48(64)68-34-40-30-52(7,8)60(20)56(40,15)16/h21-26,37-40H,27-34H2,1-20H3
InChIKeyHADVSESWLPLDLO-UHFFFAOYSA-N
MW943.32 g/mol
LogP10.02
Rot. Bonds13

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

bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate (PubChem CID 138724849) has the molecular formula C56H86N4O8 and a molecular weight of 943.32 g/mol. Its IUPAC name is bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate
PubChem CID138724849
Molecular FormulaC56H86N4O8
Molecular Weight943.32 g/mol
Exact Mass942.64
IUPAC Namebis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate
SMILESCN1C(C)(C)CC(COC(=O)c2ccc(-c3ccc(C(=O)OCC4CC(C)(C)N(C)C4(C)C)c(C(=O)OCC4CC(C)(C)N(C)C4(C)C)c3)cc2C(=O)OCC2CC(C)(C)N(C)C2(C)C)C1(C)C
InChIInChI=1S/C56H86N4O8/c1-49(2)27-37(53(9,10)57(49)17)31-65-45(61)41-23-21-35(25-43(41)47(63)67-33-39-29-51(5,6)59(19)55(39,13)14)36-22-24-42(46(62)66-32-38-28-50(3,4)58(18)54(38,11)12)44(26-36)48(64)68-34-40-30-52(7,8)60(20)56(40,15)16/h21-26,37-40H,27-34H2,1-20H3
InChIKeyHADVSESWLPLDLO-UHFFFAOYSA-N
XLogP10.02
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.32
LogP ≤ 510.02
H-Bond Donors ≤ 50
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[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?
The IUPAC name of bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate (CID 138724849) is bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?
The canonical SMILES for bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate is CN1C(C)(C)CC(COC(=O)c2ccc(-c3ccc(C(=O)OCC4CC(C)(C)N(C)C4(C)C)c(C(=O)OCC4CC(C)(C)N(C)C4(C)C)c3)cc2C(=O)OCC2CC(C)(C)N(C)C2(C)C)C1(C)C.
What is the InChIKey of bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?
The InChIKey is HADVSESWLPLDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H86N4O8/c1-49(2)27-37(53(9,10)57(49)17)31-65-45(61)41-23-21-35(25-43(41)47(63)67-33-39-29-51(5,6)59(19)55(39,13)14)36-22-24-42(46(62)66-32-38-28-50(3,4)58(18)54(38,11)12)44(26-36)48(64)68-34-40-30-52(7,8)60(20)56(40,15)16/h21-26,37-40H,27-34H2,1-20H3.
What are the key properties of bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?
bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate has a molecular weight of 943.32 g/mol, XLogP of 10.02, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 138724849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).