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

C52H78N4O12 — CID 138724243

IUPACbis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate
SMILESCC1(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)N(O)C3(C)C)cc(-c3cc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)cc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c3)c2)C(C)(C)N1O
InChIInChI=1S/C52H78N4O12/c1-45(2)23-37(49(9,10)53(45)61)27-65-41(57)33-17-31(18-34(21-33)42(58)66-28-38-24-46(3,4)54(62)50(38,11)12)32-19-35(43(59)67-29-39-25-47(5,6)55(63)51(39,13)14)22-36(20-32)44(60)68-30-40-26-48(7,8)56(64)52(40,15)16/h17-22,37-40,61-64H,23-30H2,1-16H3
InChIKeyRFBVWWYOCOOAHP-UHFFFAOYSA-N
MW951.21 g/mol
LogP9.05
Rot. Bonds13

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

bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate (PubChem CID 138724243) has the molecular formula C52H78N4O12 and a molecular weight of 951.21 g/mol. Its IUPAC name is bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate
PubChem CID138724243
Molecular FormulaC52H78N4O12
Molecular Weight951.21 g/mol
Exact Mass950.56
IUPAC Namebis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate
SMILESCC1(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)N(O)C3(C)C)cc(-c3cc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)cc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c3)c2)C(C)(C)N1O
InChIInChI=1S/C52H78N4O12/c1-45(2)23-37(49(9,10)53(45)61)27-65-41(57)33-17-31(18-34(21-33)42(58)66-28-38-24-46(3,4)54(62)50(38,11)12)32-19-35(43(59)67-29-39-25-47(5,6)55(63)51(39,13)14)22-36(20-32)44(60)68-30-40-26-48(7,8)56(64)52(40,15)16/h17-22,37-40,61-64H,23-30H2,1-16H3
InChIKeyRFBVWWYOCOOAHP-UHFFFAOYSA-N
XLogP9.05
TPSA199.08 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.21
LogP ≤ 59.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate?
The IUPAC name of bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate (CID 138724243) is bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate?
The canonical SMILES for bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate is CC1(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)N(O)C3(C)C)cc(-c3cc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)cc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c3)c2)C(C)(C)N1O.
What is the InChIKey of bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate?
The InChIKey is RFBVWWYOCOOAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H78N4O12/c1-45(2)23-37(49(9,10)53(45)61)27-65-41(57)33-17-31(18-34(21-33)42(58)66-28-38-24-46(3,4)54(62)50(38,11)12)32-19-35(43(59)67-29-39-25-47(5,6)55(63)51(39,13)14)22-36(20-32)44(60)68-30-40-26-48(7,8)56(64)52(40,15)16/h17-22,37-40,61-64H,23-30H2,1-16H3.
What are the key properties of bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate?
bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate has a molecular weight of 951.21 g/mol, XLogP of 9.05, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 138724243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).