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

C52H78N4O12 — CID 138724851

IUPACbis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate
SMILESCC1(C)CC(COC(=O)c2ccc(-c3ccc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c3)cc2C(=O)OCC2CC(C)(C)N(O)C2(C)C)C(C)(C)N1O
InChIInChI=1S/C52H78N4O12/c1-45(2)23-33(49(9,10)53(45)61)27-65-41(57)37-19-17-31(21-39(37)43(59)67-29-35-25-47(5,6)55(63)51(35,13)14)32-18-20-38(42(58)66-28-34-24-46(3,4)54(62)50(34,11)12)40(22-32)44(60)68-30-36-26-48(7,8)56(64)52(36,15)16/h17-22,33-36,61-64H,23-30H2,1-16H3
InChIKeyMLRSAGPGRVGSGB-UHFFFAOYSA-N
MW951.21 g/mol
LogP9.05
Rot. Bonds13

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

bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate (PubChem CID 138724851) 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] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate
PubChem CID138724851
Molecular FormulaC52H78N4O12
Molecular Weight951.21 g/mol
Exact Mass950.56
IUPAC Namebis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate
SMILESCC1(C)CC(COC(=O)c2ccc(-c3ccc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c3)cc2C(=O)OCC2CC(C)(C)N(O)C2(C)C)C(C)(C)N1O
InChIInChI=1S/C52H78N4O12/c1-45(2)23-33(49(9,10)53(45)61)27-65-41(57)37-19-17-31(21-39(37)43(59)67-29-35-25-47(5,6)55(63)51(35,13)14)32-18-20-38(42(58)66-28-34-24-46(3,4)54(62)50(34,11)12)40(22-32)44(60)68-30-36-26-48(7,8)56(64)52(36,15)16/h17-22,33-36,61-64H,23-30H2,1-16H3
InChIKeyMLRSAGPGRVGSGB-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] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?
The IUPAC name of bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate (CID 138724851) is bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?
The canonical SMILES for bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate is CC1(C)CC(COC(=O)c2ccc(-c3ccc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c3)cc2C(=O)OCC2CC(C)(C)N(O)C2(C)C)C(C)(C)N1O.
What is the InChIKey of bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?
The InChIKey is MLRSAGPGRVGSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H78N4O12/c1-45(2)23-33(49(9,10)53(45)61)27-65-41(57)37-19-17-31(21-39(37)43(59)67-29-35-25-47(5,6)55(63)51(35,13)14)32-18-20-38(42(58)66-28-34-24-46(3,4)54(62)50(34,11)12)40(22-32)44(60)68-30-36-26-48(7,8)56(64)52(36,15)16/h17-22,33-36,61-64H,23-30H2,1-16H3.
What are the key properties of bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?
bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-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] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 138724851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).