2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl 1,2,2,6,6-pentamethylpiperidine-4-carboxylate

C25H47NO4 — CID 153363495

IUPAC2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl 1,2,2,6,6-pentamethylpiperidine-4-carboxylate
SMILESCN1C(C)(C)CC(C(=O)OCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C25H47NO4/c1-21(2,3)17-25(11,22(4,5)6)20(28)30-14-13-29-19(27)18-15-23(7,8)26(12)24(9,10)16-18/h18H,13-17H2,1-12H3
InChIKeyOWVXLVKDCOEIQF-UHFFFAOYSA-N
MW425.65 g/mol
LogP5.46
Rot. Bonds6

About 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl 1,2,2,6,6-pentamethylpiperidine-4-carboxylate

2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl 1,2,2,6,6-pentamethylpiperidine-4-carboxylate (PubChem CID 153363495) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl 1,2,2,6,6-pentamethylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl 1,2,2,6,6-pentamethylpiperidine-4-carboxylate
PubChem CID153363495
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Name2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl 1,2,2,6,6-pentamethylpiperidine-4-carboxylate
SMILESCN1C(C)(C)CC(C(=O)OCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C25H47NO4/c1-21(2,3)17-25(11,22(4,5)6)20(28)30-14-13-29-19(27)18-15-23(7,8)26(12)24(9,10)16-18/h18H,13-17H2,1-12H3
InChIKeyOWVXLVKDCOEIQF-UHFFFAOYSA-N
XLogP5.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-2,4,4-trimethyl-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentanamide
CID 135191358
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
CID 16723395
CID 16723395
2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89423770
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid
CID 89151668
[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 70888829
hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87451205
1-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanone
CID 59745323
[2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123322640
[2-[[(6R)-6-methyl-6-tricyclo[3.3.1.11,3]decanyl]oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 71181373
3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 146492353
2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123936375

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl 1,2,2,6,6-pentamethylpiperidine-4-carboxylate?
The IUPAC name of 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl 1,2,2,6,6-pentamethylpiperidine-4-carboxylate (CID 153363495) is 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl 1,2,2,6,6-pentamethylpiperidine-4-carboxylate.
What is the SMILES notation for 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl 1,2,2,6,6-pentamethylpiperidine-4-carboxylate?
The canonical SMILES for 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl 1,2,2,6,6-pentamethylpiperidine-4-carboxylate is CN1C(C)(C)CC(C(=O)OCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)CC1(C)C.
What is the InChIKey of 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl 1,2,2,6,6-pentamethylpiperidine-4-carboxylate?
The InChIKey is OWVXLVKDCOEIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO4/c1-21(2,3)17-25(11,22(4,5)6)20(28)30-14-13-29-19(27)18-15-23(7,8)26(12)24(9,10)16-18/h18H,13-17H2,1-12H3.
What are the key properties of 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl 1,2,2,6,6-pentamethylpiperidine-4-carboxylate?
2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl 1,2,2,6,6-pentamethylpiperidine-4-carboxylate has a molecular weight of 425.65 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl 1,2,2,6,6-pentamethylpiperidine-4-carboxylate is sourced from PubChem (CID 153363495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).