1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-O,5-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate

C46H73FN4O10 — CID 139317079

IUPAC1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-O,5-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate
SMILESCC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c(C(=O)OC3CC(C)(C)NC(C)(C)C3)c(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2F)CC(C)(C)N1
InChIInChI=1S/C46H73FN4O10/c1-39(2)18-26(19-40(3,4)48-39)58-36(53)31-17-30(35(52)59-28-22-43(9,10)50(56)44(11,12)23-28)32(37(54)60-27-20-41(5,6)49-42(7,8)21-27)33(34(31)47)38(55)61-29-24-45(13,14)51(57)46(15,16)25-29/h17,26-29,48-49,56-57H,18-25H2,1-16H3
InChIKeyKNIRHMMYGMVWSC-UHFFFAOYSA-N
MW861.11 g/mol
LogP7.89
Rot. Bonds8

About 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-O,5-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate

1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-O,5-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate (PubChem CID 139317079) has the molecular formula C46H73FN4O10 and a molecular weight of 861.11 g/mol. Its IUPAC name is 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-O,5-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate.

Molecular Properties

Compound Name1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-O,5-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate
PubChem CID139317079
Molecular FormulaC46H73FN4O10
Molecular Weight861.11 g/mol
Exact Mass860.53
IUPAC Name1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-O,5-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate
SMILESCC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c(C(=O)OC3CC(C)(C)NC(C)(C)C3)c(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2F)CC(C)(C)N1
InChIInChI=1S/C46H73FN4O10/c1-39(2)18-26(19-40(3,4)48-39)58-36(53)31-17-30(35(52)59-28-22-43(9,10)50(56)44(11,12)23-28)32(37(54)60-27-20-41(5,6)49-42(7,8)21-27)33(34(31)47)38(55)61-29-24-45(13,14)51(57)46(15,16)25-29/h17,26-29,48-49,56-57H,18-25H2,1-16H3
InChIKeyKNIRHMMYGMVWSC-UHFFFAOYSA-N
XLogP7.89
TPSA176.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.11
LogP ≤ 57.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-O,5-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate?
The IUPAC name of 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-O,5-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate (CID 139317079) is 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-O,5-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate.
What is the SMILES notation for 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-O,5-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate?
The canonical SMILES for 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-O,5-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate is CC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c(C(=O)OC3CC(C)(C)NC(C)(C)C3)c(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2F)CC(C)(C)N1.
What is the InChIKey of 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-O,5-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate?
The InChIKey is KNIRHMMYGMVWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H73FN4O10/c1-39(2)18-26(19-40(3,4)48-39)58-36(53)31-17-30(35(52)59-28-22-43(9,10)50(56)44(11,12)23-28)32(37(54)60-27-20-41(5,6)49-42(7,8)21-27)33(34(31)47)38(55)61-29-24-45(13,14)51(57)46(15,16)25-29/h17,26-29,48-49,56-57H,18-25H2,1-16H3.
What are the key properties of 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-O,5-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate?
1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-O,5-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate has a molecular weight of 861.11 g/mol, XLogP of 7.89, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-O,5-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate is sourced from PubChem (CID 139317079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).