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

C55H84N4O8 — CID 140895361

IUPAC1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 2-O-[(2,2,5,5-tetramethylpyrrolidin-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)NC2(C)C)C1(C)C
InChIInChI=1S/C55H84N4O8/c1-48(2)26-36(52(9,10)56-48)30-64-46(62)42-24-34(20-22-40(42)44(60)65-31-37-27-49(3,4)57(17)53(37,11)12)35-21-23-41(45(61)66-32-38-28-50(5,6)58(18)54(38,13)14)43(25-35)47(63)67-33-39-29-51(7,8)59(19)55(39,15)16/h20-25,36-39,56H,26-33H2,1-19H3
InChIKeyKIRPJETZNMYKBG-UHFFFAOYSA-N
MW929.30 g/mol
LogP9.67
Rot. Bonds13

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

1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 2-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate (PubChem CID 140895361) has the molecular formula C55H84N4O8 and a molecular weight of 929.30 g/mol. Its IUPAC name is 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 2-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 2-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate
PubChem CID140895361
Molecular FormulaC55H84N4O8
Molecular Weight929.30 g/mol
Exact Mass928.63
IUPAC Name1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 2-O-[(2,2,5,5-tetramethylpyrrolidin-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)NC2(C)C)C1(C)C
InChIInChI=1S/C55H84N4O8/c1-48(2)26-36(52(9,10)56-48)30-64-46(62)42-24-34(20-22-40(42)44(60)65-31-37-27-49(3,4)57(17)53(37,11)12)35-21-23-41(45(61)66-32-38-28-50(5,6)58(18)54(38,13)14)43(25-35)47(63)67-33-39-29-51(7,8)59(19)55(39,15)16/h20-25,36-39,56H,26-33H2,1-19H3
InChIKeyKIRPJETZNMYKBG-UHFFFAOYSA-N
XLogP9.67
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.30
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 2-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate with MolForge

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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) naphthalene-2,3,6,7-tetracarboxylate
CID 122415077
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
4-methyl-5-[2-[[3-methyl-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]methylamino]ethyl]-3H-2-benzofuran-1-one
CID 134267959
4-methyl-5-[2-[[1-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]amino]ethyl]-3H-2-benzofuran-1-one
CID 134267989
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 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 2-O-[(2,2,5,5-tetramethylpyrrolidin-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 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 2-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate (CID 140895361) is 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 2-O-[(2,2,5,5-tetramethylpyrrolidin-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 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 2-O-[(2,2,5,5-tetramethylpyrrolidin-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 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 2-O-[(2,2,5,5-tetramethylpyrrolidin-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)NC2(C)C)C1(C)C.
What is the InChIKey of 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 2-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?
The InChIKey is KIRPJETZNMYKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H84N4O8/c1-48(2)26-36(52(9,10)56-48)30-64-46(62)42-24-34(20-22-40(42)44(60)65-31-37-27-49(3,4)57(17)53(37,11)12)35-21-23-41(45(61)66-32-38-28-50(5,6)58(18)54(38,13)14)43(25-35)47(63)67-33-39-29-51(7,8)59(19)55(39,15)16/h20-25,36-39,56H,26-33H2,1-19H3.
What are the key properties of 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 2-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?
1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 2-O-[(2,2,5,5-tetramethylpyrrolidin-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 929.30 g/mol, XLogP of 9.67, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 2-O-[(2,2,5,5-tetramethylpyrrolidin-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 140895361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).