3-O-benzyl 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 2-benzyl-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate

C43H66N2O4 — CID 70150593

IUPAC3-O-benzyl 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 2-benzyl-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate
SMILESCCC1(C)CC(OC(=O)C(Cc2ccccc2)(C(=O)OCc2ccccc2)C2CC(C)(CC)N(C)C(C)(CC)C2C)C(C)C(C)(CC)N1C
InChIInChI=1S/C43H66N2O4/c1-13-39(7)28-35(31(5)41(9,15-3)44(39)11)43(27-33-23-19-17-20-24-33,37(46)48-30-34-25-21-18-22-26-34)38(47)49-36-29-40(8,14-2)45(12)42(10,16-4)32(36)6/h17-26,31-32,35-36H,13-16,27-30H2,1-12H3
InChIKeyLYLQIVASAICWRZ-UHFFFAOYSA-N
MW675.01 g/mol
LogP9.10
Rot. Bonds12

About 3-O-benzyl 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 2-benzyl-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate

3-O-benzyl 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 2-benzyl-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate (PubChem CID 70150593) has the molecular formula C43H66N2O4 and a molecular weight of 675.01 g/mol. Its IUPAC name is 3-O-benzyl 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 2-benzyl-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 2-benzyl-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate
PubChem CID70150593
Molecular FormulaC43H66N2O4
Molecular Weight675.01 g/mol
Exact Mass674.50
IUPAC Name3-O-benzyl 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 2-benzyl-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate
SMILESCCC1(C)CC(OC(=O)C(Cc2ccccc2)(C(=O)OCc2ccccc2)C2CC(C)(CC)N(C)C(C)(CC)C2C)C(C)C(C)(CC)N1C
InChIInChI=1S/C43H66N2O4/c1-13-39(7)28-35(31(5)41(9,15-3)44(39)11)43(27-33-23-19-17-20-24-33,37(46)48-30-34-25-21-18-22-26-34)38(47)49-36-29-40(8,14-2)45(12)42(10,16-4)32(36)6/h17-26,31-32,35-36H,13-16,27-30H2,1-12H3
InChIKeyLYLQIVASAICWRZ-UHFFFAOYSA-N
XLogP9.10
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.01
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-benzyl 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 2-benzyl-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate with MolForge

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Related Compounds

dibenzyl 2,2-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate
CID 18358563
1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 3-O-(2,6-diethyl-1,2,6-trimethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-phenylpropanedioate
CID 89252886
2-(3,4-dibenzyl-2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioic acid
CID 70509178
bis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate
CID 91158379
4-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]oxy-4-oxobut-2-enoic acid
CID 91592608
2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid
CID 141020106
[2,6-diethyl-2,3,6-trimethyl-1-(oxiran-2-ylmethyl)piperidin-4-yl] benzoate
CID 21330414
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
CID 58946341
CID 58946341
benzyl (2R,3S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dimethylazetidine-1-carboxylate
CID 134504610
dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate
CID 167239709
benzyl 1,4-dimethylpiperidine-4-carboxylate
CID 21050575

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 2-benzyl-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate?
The IUPAC name of 3-O-benzyl 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 2-benzyl-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate (CID 70150593) is 3-O-benzyl 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 2-benzyl-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 2-benzyl-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 2-benzyl-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate is CCC1(C)CC(OC(=O)C(Cc2ccccc2)(C(=O)OCc2ccccc2)C2CC(C)(CC)N(C)C(C)(CC)C2C)C(C)C(C)(CC)N1C.
What is the InChIKey of 3-O-benzyl 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 2-benzyl-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate?
The InChIKey is LYLQIVASAICWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66N2O4/c1-13-39(7)28-35(31(5)41(9,15-3)44(39)11)43(27-33-23-19-17-20-24-33,37(46)48-30-34-25-21-18-22-26-34)38(47)49-36-29-40(8,14-2)45(12)42(10,16-4)32(36)6/h17-26,31-32,35-36H,13-16,27-30H2,1-12H3.
What are the key properties of 3-O-benzyl 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 2-benzyl-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate?
3-O-benzyl 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 2-benzyl-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate has a molecular weight of 675.01 g/mol, XLogP of 9.10, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 2-benzyl-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate is sourced from PubChem (CID 70150593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).