tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 2-hydroxypropane-1,2,3-tricarboxylate

C33H59N3O7 — CID 138723945

IUPACtris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC1(C)CC(COC(=O)CC(O)(CC(=O)OCC2CC(C)(C)NC2(C)C)C(=O)OCC2CC(C)(C)NC2(C)C)C(C)(C)N1
InChIInChI=1S/C33H59N3O7/c1-27(2)13-21(30(7,8)34-27)18-41-24(37)16-33(40,26(39)43-20-23-15-29(5,6)36-32(23,11)12)17-25(38)42-19-22-14-28(3,4)35-31(22,9)10/h21-23,34-36,40H,13-20H2,1-12H3
InChIKeySTDMVXZGAUWLMS-UHFFFAOYSA-N
MW609.85 g/mol
LogP3.63
Rot. Bonds11

About tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 2-hydroxypropane-1,2,3-tricarboxylate

tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 138723945) has the molecular formula C33H59N3O7 and a molecular weight of 609.85 g/mol. Its IUPAC name is tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID138723945
Molecular FormulaC33H59N3O7
Molecular Weight609.85 g/mol
Exact Mass609.44
IUPAC Nametris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC1(C)CC(COC(=O)CC(O)(CC(=O)OCC2CC(C)(C)NC2(C)C)C(=O)OCC2CC(C)(C)NC2(C)C)C(C)(C)N1
InChIInChI=1S/C33H59N3O7/c1-27(2)13-21(30(7,8)34-27)18-41-24(37)16-33(40,26(39)43-20-23-15-29(5,6)36-32(23,11)12)17-25(38)42-19-22-14-28(3,4)35-31(22,9)10/h21-23,34-36,40H,13-20H2,1-12H3
InChIKeySTDMVXZGAUWLMS-UHFFFAOYSA-N
XLogP3.63
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.85
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] butane-1,2,3,4-tetracarboxylate
CID 138723976
bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] cyclohexane-1,4-dicarboxylate
CID 138723963
1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 7-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-methoxy-4-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]heptanedioate
CID 140895320
CID 140895380
CID 140895380
(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 2-[[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]-2-oxoethyl]-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]amino]acetate
CID 138724844
(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate
CID 141421485
2,2,5,5-tetramethyl-3-(propoxymethyl)pyrrolidine
CID 145268424
CID 140895329
CID 140895329
1-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 3-[2-hydroxy-2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]pentanedioate
CID 146527756
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate
CID 138724121
methane;(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 2-[2-[bis[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]amino]ethyl-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]amino]acetate;(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 2-[[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]-2-oxoethyl]-[2-[[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]-2-oxoethyl]-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]amino]ethyl]amino]acetate;(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 2-[[2-oxo-2-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxy]ethyl]-[2-[[2-oxo-2-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxy]ethyl]-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]amino]ethyl]amino]acetate;dihydrate
CID 158036203

Frequently Asked Questions

What is the IUPAC name of tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 2-hydroxypropane-1,2,3-tricarboxylate (CID 138723945) is tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 2-hydroxypropane-1,2,3-tricarboxylate is CC1(C)CC(COC(=O)CC(O)(CC(=O)OCC2CC(C)(C)NC2(C)C)C(=O)OCC2CC(C)(C)NC2(C)C)C(C)(C)N1.
What is the InChIKey of tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is STDMVXZGAUWLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N3O7/c1-27(2)13-21(30(7,8)34-27)18-41-24(37)16-33(40,26(39)43-20-23-15-29(5,6)36-32(23,11)12)17-25(38)42-19-22-14-28(3,4)35-31(22,9)10/h21-23,34-36,40H,13-20H2,1-12H3.
What are the key properties of tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 2-hydroxypropane-1,2,3-tricarboxylate?
tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 609.85 g/mol, XLogP of 3.63, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 138723945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).