tetrakis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate

C48H86N4O8 — CID 121247883

IUPACtetrakis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate
SMILESCC(C)C1CC(OC(=O)CCC(C(=O)OC2CC(C(C)C)NC(C)(C)C2)C(C(=O)OC2CC(C(C)C)NC(C)(C)C2)C(=O)OC2CC(C(C)C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C48H86N4O8/c1-27(2)36-19-31(23-45(9,10)49-36)57-40(53)18-17-35(42(54)58-32-20-37(28(3)4)50-46(11,12)24-32)41(43(55)59-33-21-38(29(5)6)51-47(13,14)25-33)44(56)60-34-22-39(30(7)8)52-48(15,16)26-34/h27-39,41,49-52H,17-26H2,1-16H3
InChIKeyFNNOFJUSDXLQMR-UHFFFAOYSA-N
MW847.24 g/mol
LogP7.39
Rot. Bonds15

About tetrakis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate

tetrakis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate (PubChem CID 121247883) has the molecular formula C48H86N4O8 and a molecular weight of 847.24 g/mol. Its IUPAC name is tetrakis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate
PubChem CID121247883
Molecular FormulaC48H86N4O8
Molecular Weight847.24 g/mol
Exact Mass846.64
IUPAC Nametetrakis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate
SMILESCC(C)C1CC(OC(=O)CCC(C(=O)OC2CC(C(C)C)NC(C)(C)C2)C(C(=O)OC2CC(C(C)C)NC(C)(C)C2)C(=O)OC2CC(C(C)C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C48H86N4O8/c1-27(2)36-19-31(23-45(9,10)49-36)57-40(53)18-17-35(42(54)58-32-20-37(28(3)4)50-46(11,12)24-32)41(43(55)59-33-21-38(29(5)6)51-47(13,14)25-33)44(56)60-34-22-39(30(7)8)52-48(15,16)26-34/h27-39,41,49-52H,17-26H2,1-16H3
InChIKeyFNNOFJUSDXLQMR-UHFFFAOYSA-N
XLogP7.39
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.24
LogP ≤ 57.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 tetrakis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate?
The IUPAC name of tetrakis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate (CID 121247883) is tetrakis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate.
What is the SMILES notation for tetrakis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate?
The canonical SMILES for tetrakis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate is CC(C)C1CC(OC(=O)CCC(C(=O)OC2CC(C(C)C)NC(C)(C)C2)C(C(=O)OC2CC(C(C)C)NC(C)(C)C2)C(=O)OC2CC(C(C)C)NC(C)(C)C2)CC(C)(C)N1.
What is the InChIKey of tetrakis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate?
The InChIKey is FNNOFJUSDXLQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H86N4O8/c1-27(2)36-19-31(23-45(9,10)49-36)57-40(53)18-17-35(42(54)58-32-20-37(28(3)4)50-46(11,12)24-32)41(43(55)59-33-21-38(29(5)6)51-47(13,14)25-33)44(56)60-34-22-39(30(7)8)52-48(15,16)26-34/h27-39,41,49-52H,17-26H2,1-16H3.
What are the key properties of tetrakis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate?
tetrakis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate has a molecular weight of 847.24 g/mol, XLogP of 7.39, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate is sourced from PubChem (CID 121247883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).