tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) ethane-1,1,2-tricarboxylate

C38H69N3O6 — CID 121247868

IUPACtris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) ethane-1,1,2-tricarboxylate
SMILESCC(C)C1(C)CC(OC(=O)CC(C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)N1
InChIInChI=1S/C38H69N3O6/c1-23(2)36(13)20-26(17-33(7,8)39-36)45-30(42)16-29(31(43)46-27-18-34(9,10)40-37(14,21-27)24(3)4)32(44)47-28-19-35(11,12)41-38(15,22-28)25(5)6/h23-29,39-41H,16-22H2,1-15H3
InChIKeyPSOZHTJRJHNZIR-UHFFFAOYSA-N
MW663.99 g/mol
LogP6.46
Rot. Bonds10

About tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) ethane-1,1,2-tricarboxylate

tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) ethane-1,1,2-tricarboxylate (PubChem CID 121247868) has the molecular formula C38H69N3O6 and a molecular weight of 663.99 g/mol. Its IUPAC name is tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) ethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) ethane-1,1,2-tricarboxylate
PubChem CID121247868
Molecular FormulaC38H69N3O6
Molecular Weight663.99 g/mol
Exact Mass663.52
IUPAC Nametris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) ethane-1,1,2-tricarboxylate
SMILESCC(C)C1(C)CC(OC(=O)CC(C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)N1
InChIInChI=1S/C38H69N3O6/c1-23(2)36(13)20-26(17-33(7,8)39-36)45-30(42)16-29(31(43)46-27-18-34(9,10)40-37(14,21-27)24(3)4)32(44)47-28-19-35(11,12)41-38(15,22-28)25(5)6/h23-29,39-41H,16-22H2,1-15H3
InChIKeyPSOZHTJRJHNZIR-UHFFFAOYSA-N
XLogP6.46
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.99
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) ethane-1,1,2-tricarboxylate?
The IUPAC name of tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) ethane-1,1,2-tricarboxylate (CID 121247868) is tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) ethane-1,1,2-tricarboxylate.
What is the SMILES notation for tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) ethane-1,1,2-tricarboxylate?
The canonical SMILES for tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) ethane-1,1,2-tricarboxylate is CC(C)C1(C)CC(OC(=O)CC(C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)N1.
What is the InChIKey of tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) ethane-1,1,2-tricarboxylate?
The InChIKey is PSOZHTJRJHNZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H69N3O6/c1-23(2)36(13)20-26(17-33(7,8)39-36)45-30(42)16-29(31(43)46-27-18-34(9,10)40-37(14,21-27)24(3)4)32(44)47-28-19-35(11,12)41-38(15,22-28)25(5)6/h23-29,39-41H,16-22H2,1-15H3.
What are the key properties of tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) ethane-1,1,2-tricarboxylate?
tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) ethane-1,1,2-tricarboxylate has a molecular weight of 663.99 g/mol, XLogP of 6.46, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) ethane-1,1,2-tricarboxylate is sourced from PubChem (CID 121247868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).