tris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate

C33H51N3O6 — CID 122415011

IUPACtris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate
SMILESCC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)NC3(C)C)cc(C(=O)OC3CC(C)(C)NC3(C)C)c2)C(C)(C)N1
InChIInChI=1S/C33H51N3O6/c1-28(2)16-22(31(7,8)34-28)40-25(37)19-13-20(26(38)41-23-17-29(3,4)35-32(23,9)10)15-21(14-19)27(39)42-24-18-30(5,6)36-33(24,11)12/h13-15,22-24,34-36H,16-18H2,1-12H3
InChIKeyYFWDKLMGRGDBCR-UHFFFAOYSA-N
MW585.79 g/mol
LogP4.91
Rot. Bonds6

About tris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate

tris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate (PubChem CID 122415011) has the molecular formula C33H51N3O6 and a molecular weight of 585.79 g/mol. Its IUPAC name is tris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate
PubChem CID122415011
Molecular FormulaC33H51N3O6
Molecular Weight585.79 g/mol
Exact Mass585.38
IUPAC Nametris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate
SMILESCC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)NC3(C)C)cc(C(=O)OC3CC(C)(C)NC3(C)C)c2)C(C)(C)N1
InChIInChI=1S/C33H51N3O6/c1-28(2)16-22(31(7,8)34-28)40-25(37)19-13-20(26(38)41-23-17-29(3,4)35-32(23,9)10)15-21(14-19)27(39)42-24-18-30(5,6)36-33(24,11)12/h13-15,22-24,34-36H,16-18H2,1-12H3
InChIKeyYFWDKLMGRGDBCR-UHFFFAOYSA-N
XLogP4.91
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.79
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate?
The IUPAC name of tris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate (CID 122415011) is tris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate is CC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)NC3(C)C)cc(C(=O)OC3CC(C)(C)NC3(C)C)c2)C(C)(C)N1.
What is the InChIKey of tris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate?
The InChIKey is YFWDKLMGRGDBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N3O6/c1-28(2)16-22(31(7,8)34-28)40-25(37)19-13-20(26(38)41-23-17-29(3,4)35-32(23,9)10)15-21(14-19)27(39)42-24-18-30(5,6)36-33(24,11)12/h13-15,22-24,34-36H,16-18H2,1-12H3.
What are the key properties of tris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate?
tris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate has a molecular weight of 585.79 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 122415011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).