[2-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-oxoethyl]-3,5-bis[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate

C47H76N4O9 — CID 139317564

IUPAC[2-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-oxoethyl]-3,5-bis[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate
SMILESCC1(C)CC(C(=O)Oc2cc(OC(=O)C3CC(C)(C)NC(C)(C)C3)c(CC(=O)C3CC(C)(C)N(O)C(C)(C)C3)c(OC(=O)C3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1
InChIInChI=1S/C47H76N4O9/c1-40(2)20-29(21-41(3,4)48-40)37(53)58-32-17-35(59-38(54)30-22-42(5,6)49-43(7,8)23-30)33(19-34(52)28-24-44(9,10)50(56)45(11,12)25-28)36(18-32)60-39(55)31-26-46(13,14)51(57)47(15,16)27-31/h17-18,28-31,48-49,56-57H,19-27H2,1-16H3
InChIKeyDBBMNSHIMQIUJT-UHFFFAOYSA-N
MW841.14 g/mol
LogP7.94
Rot. Bonds9

About [2-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-oxoethyl]-3,5-bis[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate

[2-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-oxoethyl]-3,5-bis[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate (PubChem CID 139317564) has the molecular formula C47H76N4O9 and a molecular weight of 841.14 g/mol. Its IUPAC name is [2-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-oxoethyl]-3,5-bis[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-oxoethyl]-3,5-bis[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate
PubChem CID139317564
Molecular FormulaC47H76N4O9
Molecular Weight841.14 g/mol
Exact Mass840.56
IUPAC Name[2-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-oxoethyl]-3,5-bis[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate
SMILESCC1(C)CC(C(=O)Oc2cc(OC(=O)C3CC(C)(C)NC(C)(C)C3)c(CC(=O)C3CC(C)(C)N(O)C(C)(C)C3)c(OC(=O)C3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1
InChIInChI=1S/C47H76N4O9/c1-40(2)20-29(21-41(3,4)48-40)37(53)58-32-17-35(59-38(54)30-22-42(5,6)49-43(7,8)23-30)33(19-34(52)28-24-44(9,10)50(56)45(11,12)25-28)36(18-32)60-39(55)31-26-46(13,14)51(57)47(15,16)27-31/h17-18,28-31,48-49,56-57H,19-27H2,1-16H3
InChIKeyDBBMNSHIMQIUJT-UHFFFAOYSA-N
XLogP7.94
TPSA166.97 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.14
LogP ≤ 57.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-oxoethyl]-3,5-bis[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate?
The IUPAC name of [2-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-oxoethyl]-3,5-bis[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate (CID 139317564) is [2-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-oxoethyl]-3,5-bis[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-oxoethyl]-3,5-bis[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate?
The canonical SMILES for [2-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-oxoethyl]-3,5-bis[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate is CC1(C)CC(C(=O)Oc2cc(OC(=O)C3CC(C)(C)NC(C)(C)C3)c(CC(=O)C3CC(C)(C)N(O)C(C)(C)C3)c(OC(=O)C3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1.
What is the InChIKey of [2-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-oxoethyl]-3,5-bis[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate?
The InChIKey is DBBMNSHIMQIUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H76N4O9/c1-40(2)20-29(21-41(3,4)48-40)37(53)58-32-17-35(59-38(54)30-22-42(5,6)49-43(7,8)23-30)33(19-34(52)28-24-44(9,10)50(56)45(11,12)25-28)36(18-32)60-39(55)31-26-46(13,14)51(57)47(15,16)27-31/h17-18,28-31,48-49,56-57H,19-27H2,1-16H3.
What are the key properties of [2-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-oxoethyl]-3,5-bis[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate?
[2-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-oxoethyl]-3,5-bis[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate has a molecular weight of 841.14 g/mol, XLogP of 7.94, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-oxoethyl]-3,5-bis[(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate is sourced from PubChem (CID 139317564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).