bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-benzyl-2-(2-cyanoethyl)propanedioate

C33H51N3O4 — CID 70591318

IUPACbis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-benzyl-2-(2-cyanoethyl)propanedioate
SMILESCN1C(C)(C)CC(OC(=O)C(CCC#N)(Cc2ccccc2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C33H51N3O4/c1-29(2)20-25(21-30(3,4)35(29)9)39-27(37)33(17-14-18-34,19-24-15-12-11-13-16-24)28(38)40-26-22-31(5,6)36(10)32(7,8)23-26/h11-13,15-16,25-26H,14,17,19-23H2,1-10H3
InChIKeySNXPXNNXYHBOQL-UHFFFAOYSA-N
MW553.79 g/mol
LogP5.91
Rot. Bonds8

About bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-benzyl-2-(2-cyanoethyl)propanedioate

bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-benzyl-2-(2-cyanoethyl)propanedioate (PubChem CID 70591318) has the molecular formula C33H51N3O4 and a molecular weight of 553.79 g/mol. Its IUPAC name is bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-benzyl-2-(2-cyanoethyl)propanedioate.

Molecular Properties

Compound Namebis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-benzyl-2-(2-cyanoethyl)propanedioate
PubChem CID70591318
Molecular FormulaC33H51N3O4
Molecular Weight553.79 g/mol
Exact Mass553.39
IUPAC Namebis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-benzyl-2-(2-cyanoethyl)propanedioate
SMILESCN1C(C)(C)CC(OC(=O)C(CCC#N)(Cc2ccccc2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C33H51N3O4/c1-29(2)20-25(21-30(3,4)35(29)9)39-27(37)33(17-14-18-34,19-24-15-12-11-13-16-24)28(38)40-26-22-31(5,6)36(10)32(7,8)23-26/h11-13,15-16,25-26H,14,17,19-23H2,1-10H3
InChIKeySNXPXNNXYHBOQL-UHFFFAOYSA-N
XLogP5.91
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-benzyl-2-(2-cyanoethyl)propanedioate?
The IUPAC name of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-benzyl-2-(2-cyanoethyl)propanedioate (CID 70591318) is bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-benzyl-2-(2-cyanoethyl)propanedioate.
What is the SMILES notation for bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-benzyl-2-(2-cyanoethyl)propanedioate?
The canonical SMILES for bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-benzyl-2-(2-cyanoethyl)propanedioate is CN1C(C)(C)CC(OC(=O)C(CCC#N)(Cc2ccccc2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C.
What is the InChIKey of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-benzyl-2-(2-cyanoethyl)propanedioate?
The InChIKey is SNXPXNNXYHBOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N3O4/c1-29(2)20-25(21-30(3,4)35(29)9)39-27(37)33(17-14-18-34,19-24-15-12-11-13-16-24)28(38)40-26-22-31(5,6)36(10)32(7,8)23-26/h11-13,15-16,25-26H,14,17,19-23H2,1-10H3.
What are the key properties of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-benzyl-2-(2-cyanoethyl)propanedioate?
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-benzyl-2-(2-cyanoethyl)propanedioate has a molecular weight of 553.79 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-benzyl-2-(2-cyanoethyl)propanedioate is sourced from PubChem (CID 70591318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).