2,3,4-tris(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbutane-1,1,2-tricarboxylic acid

C44H78N4O8 — CID 19380013

IUPAC2,3,4-tris(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbutane-1,1,2-tricarboxylic acid
SMILESCC1(C)CC(CC(C2CC(C)(C)NC(C)(C)C2)C(C(=O)O)(C2CC(C)(C)NC(C)(C)C2)C(C(=O)O)(C(=O)O)C(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C44H78N4O8/c1-35(2)18-26(19-36(3,4)45-35)17-30(27-20-37(5,6)46-38(7,8)21-27)43(31(49)50,28-22-39(9,10)47-40(11,12)23-28)44(32(51)52,33(53)54)34(55)56-29-24-41(13,14)48-42(15,16)25-29/h26-30,45-48H,17-25H2,1-16H3,(H,49,50)(H,51,52)(H,53,54)
InChIKeyOWUHQLQNVGKYOP-UHFFFAOYSA-N
MW791.13 g/mol
LogP6.74
Rot. Bonds11

About 2,3,4-tris(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbutane-1,1,2-tricarboxylic acid

2,3,4-tris(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbutane-1,1,2-tricarboxylic acid (PubChem CID 19380013) has the molecular formula C44H78N4O8 and a molecular weight of 791.13 g/mol. Its IUPAC name is 2,3,4-tris(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbutane-1,1,2-tricarboxylic acid.

Molecular Properties

Compound Name2,3,4-tris(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbutane-1,1,2-tricarboxylic acid
PubChem CID19380013
Molecular FormulaC44H78N4O8
Molecular Weight791.13 g/mol
Exact Mass790.58
IUPAC Name2,3,4-tris(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbutane-1,1,2-tricarboxylic acid
SMILESCC1(C)CC(CC(C2CC(C)(C)NC(C)(C)C2)C(C(=O)O)(C2CC(C)(C)NC(C)(C)C2)C(C(=O)O)(C(=O)O)C(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C44H78N4O8/c1-35(2)18-26(19-36(3,4)45-35)17-30(27-20-37(5,6)46-38(7,8)21-27)43(31(49)50,28-22-39(9,10)47-40(11,12)23-28)44(32(51)52,33(53)54)34(55)56-29-24-41(13,14)48-42(15,16)25-29/h26-30,45-48H,17-25H2,1-16H3,(H,49,50)(H,51,52)(H,53,54)
InChIKeyOWUHQLQNVGKYOP-UHFFFAOYSA-N
XLogP6.74
TPSA186.32 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.13
LogP ≤ 56.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbutane-1,1,2-tricarboxylic acid?
The IUPAC name of 2,3,4-tris(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbutane-1,1,2-tricarboxylic acid (CID 19380013) is 2,3,4-tris(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbutane-1,1,2-tricarboxylic acid.
What is the SMILES notation for 2,3,4-tris(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbutane-1,1,2-tricarboxylic acid?
The canonical SMILES for 2,3,4-tris(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbutane-1,1,2-tricarboxylic acid is CC1(C)CC(CC(C2CC(C)(C)NC(C)(C)C2)C(C(=O)O)(C2CC(C)(C)NC(C)(C)C2)C(C(=O)O)(C(=O)O)C(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1.
What is the InChIKey of 2,3,4-tris(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbutane-1,1,2-tricarboxylic acid?
The InChIKey is OWUHQLQNVGKYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78N4O8/c1-35(2)18-26(19-36(3,4)45-35)17-30(27-20-37(5,6)46-38(7,8)21-27)43(31(49)50,28-22-39(9,10)47-40(11,12)23-28)44(32(51)52,33(53)54)34(55)56-29-24-41(13,14)48-42(15,16)25-29/h26-30,45-48H,17-25H2,1-16H3,(H,49,50)(H,51,52)(H,53,54).
What are the key properties of 2,3,4-tris(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbutane-1,1,2-tricarboxylic acid?
2,3,4-tris(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbutane-1,1,2-tricarboxylic acid has a molecular weight of 791.13 g/mol, XLogP of 6.74, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris(2,2,6,6-tetramethylpiperidin-4-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbutane-1,1,2-tricarboxylic acid is sourced from PubChem (CID 19380013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).