2-benzyl-2-[1,1-bis(2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid

C32H52N2O4 — CID 70530283

IUPAC2-benzyl-2-[1,1-bis(2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid
SMILESCCCC(C1CC(C)(C)NC(C)(C)C1)(C1CC(C)(C)NC(C)(C)C1)C(Cc1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C32H52N2O4/c1-10-16-31(23-18-27(2,3)33-28(4,5)19-23,24-20-29(6,7)34-30(8,9)21-24)32(25(35)36,26(37)38)17-22-14-12-11-13-15-22/h11-15,23-24,33-34H,10,16-21H2,1-9H3,(H,35,36)(H,37,38)
InChIKeyYASRLKURSUWXJT-UHFFFAOYSA-N
MW528.78 g/mol
LogP6.28
Rot. Bonds9

About 2-benzyl-2-[1,1-bis(2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid

2-benzyl-2-[1,1-bis(2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid (PubChem CID 70530283) has the molecular formula C32H52N2O4 and a molecular weight of 528.78 g/mol. Its IUPAC name is 2-benzyl-2-[1,1-bis(2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid.

Molecular Properties

Compound Name2-benzyl-2-[1,1-bis(2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid
PubChem CID70530283
Molecular FormulaC32H52N2O4
Molecular Weight528.78 g/mol
Exact Mass528.39
IUPAC Name2-benzyl-2-[1,1-bis(2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid
SMILESCCCC(C1CC(C)(C)NC(C)(C)C1)(C1CC(C)(C)NC(C)(C)C1)C(Cc1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C32H52N2O4/c1-10-16-31(23-18-27(2,3)33-28(4,5)19-23,24-20-29(6,7)34-30(8,9)21-24)32(25(35)36,26(37)38)17-22-14-12-11-13-15-22/h11-15,23-24,33-34H,10,16-21H2,1-9H3,(H,35,36)(H,37,38)
InChIKeyYASRLKURSUWXJT-UHFFFAOYSA-N
XLogP6.28
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-benzyl-2-[1,1-bis(2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid?
The IUPAC name of 2-benzyl-2-[1,1-bis(2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid (CID 70530283) is 2-benzyl-2-[1,1-bis(2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid.
What is the SMILES notation for 2-benzyl-2-[1,1-bis(2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid?
The canonical SMILES for 2-benzyl-2-[1,1-bis(2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid is CCCC(C1CC(C)(C)NC(C)(C)C1)(C1CC(C)(C)NC(C)(C)C1)C(Cc1ccccc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-benzyl-2-[1,1-bis(2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid?
The InChIKey is YASRLKURSUWXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N2O4/c1-10-16-31(23-18-27(2,3)33-28(4,5)19-23,24-20-29(6,7)34-30(8,9)21-24)32(25(35)36,26(37)38)17-22-14-12-11-13-15-22/h11-15,23-24,33-34H,10,16-21H2,1-9H3,(H,35,36)(H,37,38).
What are the key properties of 2-benzyl-2-[1,1-bis(2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid?
2-benzyl-2-[1,1-bis(2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid has a molecular weight of 528.78 g/mol, XLogP of 6.28, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[1,1-bis(2,2,6,6-tetramethylpiperidin-4-yl)butyl]propanedioic acid is sourced from PubChem (CID 70530283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).