(2,2,6,6-tetramethylpiperidin-1-yl) (E)-4-phenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate

C28H44N2O3 — CID 101052828

IUPAC(2,2,6,6-tetramethylpiperidin-1-yl) (E)-4-phenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate
SMILESCC1(C)CCCC(C)(C)N1OC(=O)/C=C/C(ON1C(C)(C)CCCC1(C)C)c1ccccc1
InChIInChI=1S/C28H44N2O3/c1-25(2)18-12-19-26(3,4)29(25)32-23(22-14-10-9-11-15-22)16-17-24(31)33-30-27(5,6)20-13-21-28(30,7)8/h9-11,14-17,23H,12-13,18-21H2,1-8H3/b17-16+
InChIKeyBAZZEYUWBMXAGV-WUKNDPDISA-N
MW456.67 g/mol
LogP6.76
Rot. Bonds6

About (2,2,6,6-tetramethylpiperidin-1-yl) (E)-4-phenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate

(2,2,6,6-tetramethylpiperidin-1-yl) (E)-4-phenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate (PubChem CID 101052828) has the molecular formula C28H44N2O3 and a molecular weight of 456.67 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-1-yl) (E)-4-phenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-1-yl) (E)-4-phenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate
PubChem CID101052828
Molecular FormulaC28H44N2O3
Molecular Weight456.67 g/mol
Exact Mass456.34
IUPAC Name(2,2,6,6-tetramethylpiperidin-1-yl) (E)-4-phenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate
SMILESCC1(C)CCCC(C)(C)N1OC(=O)/C=C/C(ON1C(C)(C)CCCC1(C)C)c1ccccc1
InChIInChI=1S/C28H44N2O3/c1-25(2)18-12-19-26(3,4)29(25)32-23(22-14-10-9-11-15-22)16-17-24(31)33-30-27(5,6)20-13-21-28(30,7)8/h9-11,14-17,23H,12-13,18-21H2,1-8H3/b17-16+
InChIKeyBAZZEYUWBMXAGV-WUKNDPDISA-N
XLogP6.76
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-1-yl) (E)-4-phenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-1-yl) (E)-4-phenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate (CID 101052828) is (2,2,6,6-tetramethylpiperidin-1-yl) (E)-4-phenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-1-yl) (E)-4-phenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-1-yl) (E)-4-phenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate is CC1(C)CCCC(C)(C)N1OC(=O)/C=C/C(ON1C(C)(C)CCCC1(C)C)c1ccccc1.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-1-yl) (E)-4-phenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate?
The InChIKey is BAZZEYUWBMXAGV-WUKNDPDISA-N. The full InChI is InChI=1S/C28H44N2O3/c1-25(2)18-12-19-26(3,4)29(25)32-23(22-14-10-9-11-15-22)16-17-24(31)33-30-27(5,6)20-13-21-28(30,7)8/h9-11,14-17,23H,12-13,18-21H2,1-8H3/b17-16+.
What are the key properties of (2,2,6,6-tetramethylpiperidin-1-yl) (E)-4-phenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate?
(2,2,6,6-tetramethylpiperidin-1-yl) (E)-4-phenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate has a molecular weight of 456.67 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-1-yl) (E)-4-phenyl-4-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enoate is sourced from PubChem (CID 101052828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).