[4-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxy-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium

C21H34NO4+ — CID 163433936

IUPAC[4-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxy-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium
SMILESCC(C)(COCc1ccccc1)C(=O)OC1CC(C)(C)N([OH2+])C(C)(C)C1
InChIInChI=1S/C21H33NO4/c1-19(2,15-25-14-16-10-8-7-9-11-16)18(23)26-17-12-20(3,4)22(24)21(5,6)13-17/h7-11,17,24H,12-15H2,1-6H3/p+1
InChIKeyASVYXLBZTFJMTK-UHFFFAOYSA-O
MW364.51 g/mol
LogP3.43
Rot. Bonds6

About [4-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxy-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium

[4-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxy-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium (PubChem CID 163433936) has the molecular formula C21H34NO4+ and a molecular weight of 364.51 g/mol. Its IUPAC name is [4-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxy-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium.

Molecular Properties

Compound Name[4-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxy-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium
PubChem CID163433936
Molecular FormulaC21H34NO4+
Molecular Weight364.51 g/mol
Exact Mass364.25
IUPAC Name[4-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxy-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium
SMILESCC(C)(COCc1ccccc1)C(=O)OC1CC(C)(C)N([OH2+])C(C)(C)C1
InChIInChI=1S/C21H33NO4/c1-19(2,15-25-14-16-10-8-7-9-11-16)18(23)26-17-12-20(3,4)22(24)21(5,6)13-17/h7-11,17,24H,12-15H2,1-6H3/p+1
InChIKeyASVYXLBZTFJMTK-UHFFFAOYSA-O
XLogP3.43
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxy-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium?
The IUPAC name of [4-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxy-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium (CID 163433936) is [4-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxy-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium.
What is the SMILES notation for [4-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxy-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium?
The canonical SMILES for [4-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxy-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium is CC(C)(COCc1ccccc1)C(=O)OC1CC(C)(C)N([OH2+])C(C)(C)C1.
What is the InChIKey of [4-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxy-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium?
The InChIKey is ASVYXLBZTFJMTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H33NO4/c1-19(2,15-25-14-16-10-8-7-9-11-16)18(23)26-17-12-20(3,4)22(24)21(5,6)13-17/h7-11,17,24H,12-15H2,1-6H3/p+1.
What are the key properties of [4-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxy-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium?
[4-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxy-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium has a molecular weight of 364.51 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethyl-3-phenylmethoxypropanoyl)oxy-2,2,6,6-tetramethylpiperidin-1-yl]oxidanium is sourced from PubChem (CID 163433936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).