bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] cyclohexane-1,4-dicarboxylate

C26H46N2O4 — CID 138723963

IUPACbis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] cyclohexane-1,4-dicarboxylate
SMILESCC1(C)CC(COC(=O)C2CCC(C(=O)OCC3CC(C)(C)NC3(C)C)CC2)C(C)(C)N1
InChIInChI=1S/C26H46N2O4/c1-23(2)13-19(25(5,6)27-23)15-31-21(29)17-9-11-18(12-10-17)22(30)32-16-20-14-24(3,4)28-26(20,7)8/h17-20,27-28H,9-16H2,1-8H3
InChIKeyIGBFHDILUYJCNV-UHFFFAOYSA-N
MW450.66 g/mol
LogP4.21
Rot. Bonds6

About bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] cyclohexane-1,4-dicarboxylate

bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] cyclohexane-1,4-dicarboxylate (PubChem CID 138723963) has the molecular formula C26H46N2O4 and a molecular weight of 450.66 g/mol. Its IUPAC name is bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] cyclohexane-1,4-dicarboxylate
PubChem CID138723963
Molecular FormulaC26H46N2O4
Molecular Weight450.66 g/mol
Exact Mass450.35
IUPAC Namebis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] cyclohexane-1,4-dicarboxylate
SMILESCC1(C)CC(COC(=O)C2CCC(C(=O)OCC3CC(C)(C)NC3(C)C)CC2)C(C)(C)N1
InChIInChI=1S/C26H46N2O4/c1-23(2)13-19(25(5,6)27-23)15-31-21(29)17-9-11-18(12-10-17)22(30)32-16-20-14-24(3,4)28-26(20,7)8/h17-20,27-28H,9-16H2,1-8H3
InChIKeyIGBFHDILUYJCNV-UHFFFAOYSA-N
XLogP4.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.66
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] butane-1,2,3,4-tetracarboxylate
CID 138723976
tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 2-hydroxypropane-1,2,3-tricarboxylate
CID 138723945
(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate
CID 141421485
bis(2,2,6,6-tetramethylpiperidin-4-yl) cyclohexane-1,4-dicarboxylate
CID 67107833
[4-[4-[(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxymethyl]cyclohexyl]cyclohexyl]methyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 138724207
N-(4-methylcyclohexyl)-4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxymethyl]cyclohexane-1-carboxamide
CID 146527728
CID 140895380
CID 140895380
(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 2-[[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]-2-oxoethyl]-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]amino]acetate
CID 138724844
(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl 4-methylcyclohexane-1-carboxylate
CID 138724450
2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate
CID 138724121
2,2,5,5-tetramethyl-3-(propoxymethyl)pyrrolidine
CID 145268424
[4-[(4-methylcyclohexyl)carbamoyl]cyclohexyl]methyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 146527730

Frequently Asked Questions

What is the IUPAC name of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] cyclohexane-1,4-dicarboxylate (CID 138723963) is bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] cyclohexane-1,4-dicarboxylate is CC1(C)CC(COC(=O)C2CCC(C(=O)OCC3CC(C)(C)NC3(C)C)CC2)C(C)(C)N1.
What is the InChIKey of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is IGBFHDILUYJCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O4/c1-23(2)13-19(25(5,6)27-23)15-31-21(29)17-9-11-18(12-10-17)22(30)32-16-20-14-24(3,4)28-26(20,7)8/h17-20,27-28H,9-16H2,1-8H3.
What are the key properties of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] cyclohexane-1,4-dicarboxylate?
bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 450.66 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 138723963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).