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

C33H51N3O9 — CID 122415014

IUPACtris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate
SMILESCC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C3(C)C)cc(C(=O)OC3CC(C)(C)N(O)C3(C)C)c2)C(C)(C)N1O
InChIInChI=1S/C33H51N3O9/c1-28(2)16-22(31(7,8)34(28)40)43-25(37)19-13-20(26(38)44-23-17-29(3,4)35(41)32(23,9)10)15-21(14-19)27(39)45-24-18-30(5,6)36(42)33(24,11)12/h13-15,22-24,40-42H,16-18H2,1-12H3
InChIKeyCOQUXWBOTPVCLL-UHFFFAOYSA-N
MW633.78 g/mol
LogP5.22
Rot. Bonds6

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

tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate (PubChem CID 122415014) has the molecular formula C33H51N3O9 and a molecular weight of 633.78 g/mol. Its IUPAC name is tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate
PubChem CID122415014
Molecular FormulaC33H51N3O9
Molecular Weight633.78 g/mol
Exact Mass633.36
IUPAC Nametris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate
SMILESCC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C3(C)C)cc(C(=O)OC3CC(C)(C)N(O)C3(C)C)c2)C(C)(C)N1O
InChIInChI=1S/C33H51N3O9/c1-28(2)16-22(31(7,8)34(28)40)43-25(37)19-13-20(26(38)44-23-17-29(3,4)35(41)32(23,9)10)15-21(14-19)27(39)45-24-18-30(5,6)36(42)33(24,11)12/h13-15,22-24,40-42H,16-18H2,1-12H3
InChIKeyCOQUXWBOTPVCLL-UHFFFAOYSA-N
XLogP5.22
TPSA149.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Tris(2,2,6,6-tetramethyl-1-oxyl-4-piperidyl) trimesate
CID 122536242
Bis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate
CID 122414944
3-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-methyl benzene-1,3-dicarboxylate
CID 57189761
Tris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate
CID 122415011
Tris(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate
CID 122415012
Tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate
CID 122415033
Tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate
CID 122415039
Tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate
CID 122415062
Tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate
CID 122415087
Tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
CID 122415092
Tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate
CID 129212639
Tetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
CID 129212742

Frequently Asked Questions

What is the IUPAC name of tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate?
The IUPAC name of tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate (CID 122415014) is tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate is CC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C3(C)C)cc(C(=O)OC3CC(C)(C)N(O)C3(C)C)c2)C(C)(C)N1O.
What is the InChIKey of tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate?
The InChIKey is COQUXWBOTPVCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N3O9/c1-28(2)16-22(31(7,8)34(28)40)43-25(37)19-13-20(26(38)44-23-17-29(3,4)35(41)32(23,9)10)15-21(14-19)27(39)45-24-18-30(5,6)36(42)33(24,11)12/h13-15,22-24,40-42H,16-18H2,1-12H3.
What are the key properties of tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate?
tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate has a molecular weight of 633.78 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 122415014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).