bis[2,2,5,5-tetramethyl-1-(1-phenylethoxy)pyrrolidin-3-yl] benzene-1,4-dicarboxylate

C40H52N2O6 — CID 122414920

IUPACbis[2,2,5,5-tetramethyl-1-(1-phenylethoxy)pyrrolidin-3-yl] benzene-1,4-dicarboxylate
SMILESCC(ON1C(C)(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)N(OC(C)c4ccccc4)C3(C)C)cc2)C1(C)C)c1ccccc1
InChIInChI=1S/C40H52N2O6/c1-27(29-17-13-11-14-18-29)47-41-37(3,4)25-33(39(41,7)8)45-35(43)31-21-23-32(24-22-31)36(44)46-34-26-38(5,6)42(40(34,9)10)48-28(2)30-19-15-12-16-20-30/h11-24,27-28,33-34H,25-26H2,1-10H3
InChIKeyKMKIBGOVGIMYAK-UHFFFAOYSA-N
MW656.86 g/mol
LogP8.65
Rot. Bonds10

About bis[2,2,5,5-tetramethyl-1-(1-phenylethoxy)pyrrolidin-3-yl] benzene-1,4-dicarboxylate

bis[2,2,5,5-tetramethyl-1-(1-phenylethoxy)pyrrolidin-3-yl] benzene-1,4-dicarboxylate (PubChem CID 122414920) has the molecular formula C40H52N2O6 and a molecular weight of 656.86 g/mol. Its IUPAC name is bis[2,2,5,5-tetramethyl-1-(1-phenylethoxy)pyrrolidin-3-yl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2,2,5,5-tetramethyl-1-(1-phenylethoxy)pyrrolidin-3-yl] benzene-1,4-dicarboxylate
PubChem CID122414920
Molecular FormulaC40H52N2O6
Molecular Weight656.86 g/mol
Exact Mass656.38
IUPAC Namebis[2,2,5,5-tetramethyl-1-(1-phenylethoxy)pyrrolidin-3-yl] benzene-1,4-dicarboxylate
SMILESCC(ON1C(C)(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)N(OC(C)c4ccccc4)C3(C)C)cc2)C1(C)C)c1ccccc1
InChIInChI=1S/C40H52N2O6/c1-27(29-17-13-11-14-18-29)47-41-37(3,4)25-33(39(41,7)8)45-35(43)31-21-23-32(24-22-31)36(44)46-34-26-38(5,6)42(40(34,9)10)48-28(2)30-19-15-12-16-20-30/h11-24,27-28,33-34H,25-26H2,1-10H3
InChIKeyKMKIBGOVGIMYAK-UHFFFAOYSA-N
XLogP8.65
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.86
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Bis(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate
CID 122414940
Bis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate
CID 122414944
(2,2,5,5-Tetramethylpyrrolidin-3-yl) 2-fluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
CID 122415096
(2,2,5,5-Tetramethylpyrrolidin-3-yl) 2-fluoro-4-[2-fluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
CID 122415097
(2,2,5,5-Tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
CID 122415098
(2,2,5,5-Tetramethylpyrrolidin-3-yl) 4-[2,3-difluoro-4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]-2,3-difluorobenzoate
CID 122415101
(2,2,5,5-Tetramethylpyrrolidin-3-yl) 2,3-difluoro-4-[4-(2,2,5,5-tetramethyl-1-propylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
CID 122415103
(1-Ethyl-2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(1-butyl-2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonyl-2-fluorophenyl]-2,3-difluorobenzoate
CID 122415108
(1,2,2,5,5-Pentamethylpyrrolidin-3-yl) 3-fluoro-4-[2-fluoro-4-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
CID 122415113
[2-(4-Ethenylphenyl)-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxyethyl] benzoate
CID 11246795
(1-Benzhydryloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzoate
CID 12068229
1,8-Bis(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yloxy)octane
CID 15169995

Frequently Asked Questions

What is the IUPAC name of bis[2,2,5,5-tetramethyl-1-(1-phenylethoxy)pyrrolidin-3-yl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[2,2,5,5-tetramethyl-1-(1-phenylethoxy)pyrrolidin-3-yl] benzene-1,4-dicarboxylate (CID 122414920) is bis[2,2,5,5-tetramethyl-1-(1-phenylethoxy)pyrrolidin-3-yl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[2,2,5,5-tetramethyl-1-(1-phenylethoxy)pyrrolidin-3-yl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[2,2,5,5-tetramethyl-1-(1-phenylethoxy)pyrrolidin-3-yl] benzene-1,4-dicarboxylate is CC(ON1C(C)(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)N(OC(C)c4ccccc4)C3(C)C)cc2)C1(C)C)c1ccccc1.
What is the InChIKey of bis[2,2,5,5-tetramethyl-1-(1-phenylethoxy)pyrrolidin-3-yl] benzene-1,4-dicarboxylate?
The InChIKey is KMKIBGOVGIMYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N2O6/c1-27(29-17-13-11-14-18-29)47-41-37(3,4)25-33(39(41,7)8)45-35(43)31-21-23-32(24-22-31)36(44)46-34-26-38(5,6)42(40(34,9)10)48-28(2)30-19-15-12-16-20-30/h11-24,27-28,33-34H,25-26H2,1-10H3.
What are the key properties of bis[2,2,5,5-tetramethyl-1-(1-phenylethoxy)pyrrolidin-3-yl] benzene-1,4-dicarboxylate?
bis[2,2,5,5-tetramethyl-1-(1-phenylethoxy)pyrrolidin-3-yl] benzene-1,4-dicarboxylate has a molecular weight of 656.86 g/mol, XLogP of 8.65, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,2,5,5-tetramethyl-1-(1-phenylethoxy)pyrrolidin-3-yl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 122414920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).