2-acetyloxyethyl 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoate

C21H33NO11 — CID 59859131

IUPAC2-acetyloxyethyl 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoate
SMILESCC(=O)OCCOC(=O)CCC(=O)N1CCC(OCCOC(C)=O)(OCCOC(C)=O)CC1
InChIInChI=1S/C21H33NO11/c1-16(23)28-10-11-31-20(27)5-4-19(26)22-8-6-21(7-9-22,32-14-12-29-17(2)24)33-15-13-30-18(3)25/h4-15H2,1-3H3
InChIKeyNQTGFODZCBARLT-UHFFFAOYSA-N
MW475.49 g/mol
LogP0.35
Rot. Bonds14

About 2-acetyloxyethyl 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoate

2-acetyloxyethyl 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoate (PubChem CID 59859131) has the molecular formula C21H33NO11 and a molecular weight of 475.49 g/mol. Its IUPAC name is 2-acetyloxyethyl 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name2-acetyloxyethyl 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoate
PubChem CID59859131
Molecular FormulaC21H33NO11
Molecular Weight475.49 g/mol
Exact Mass475.21
IUPAC Name2-acetyloxyethyl 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoate
SMILESCC(=O)OCCOC(=O)CCC(=O)N1CCC(OCCOC(C)=O)(OCCOC(C)=O)CC1
InChIInChI=1S/C21H33NO11/c1-16(23)28-10-11-31-20(27)5-4-19(26)22-8-6-21(7-9-22,32-14-12-29-17(2)24)33-15-13-30-18(3)25/h4-15H2,1-3H3
InChIKeyNQTGFODZCBARLT-UHFFFAOYSA-N
XLogP0.35
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-[4,4-bis[2-(2-hydroxyethoxy)ethoxy]piperidin-1-yl]-4-oxobutanoate
CID 11589562
2-(2-Hydroxyethoxy)ethyl 4-[4,4-bis[2-(2-hydroxyethoxy)ethoxy]piperidin-1-yl]-4-oxobutanoate
CID 11691522
2-(2-Hydroxyethoxy)ethyl 4-[4,4-bis(2-hydroxyethoxy)piperidin-1-yl]-4-oxobutanoate
CID 59859135
4-[4,4-Bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoic acid
CID 59859138
2-(Methylcarbamoyloxy)ethyl 4-[4,4-bis[2-(methylcarbamoyloxy)ethoxy]piperidin-1-yl]-4-oxobutanoate
CID 89861230
2-Propoxyethyl 4-[4,4-bis[2-(2-hydroxyethoxy)ethoxy]piperidin-1-yl]-4-oxobutanoate
CID 89959940
4-[4-(2-Acetyloxyethoxy)-4-(2-formyloxyethoxy)piperidin-1-yl]-4-oxobutanoic acid
CID 91040486
2-Acetyloxyethyl 4-[4-(2-acetyloxyethoxy)-4-(2-formyloxyethoxy)piperidin-1-yl]-4-oxobutanoate
CID 91614769
Ethane;2-methoxyethanol;methyl 4-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane
CID 143134171
Ethane;ethanol;2-ethoxyethanol;methyl 4-[4-ethoxy-4-(1-hydroxy-2-methylpropan-2-yl)oxypiperidin-1-yl]-4-oxobutanoate;propane
CID 143134173
4-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-4-oxobutanoic acid
CID 6470485
4-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutanoate
CID 8067313

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of 2-acetyloxyethyl 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoate (CID 59859131) is 2-acetyloxyethyl 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for 2-acetyloxyethyl 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for 2-acetyloxyethyl 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoate is CC(=O)OCCOC(=O)CCC(=O)N1CCC(OCCOC(C)=O)(OCCOC(C)=O)CC1.
What is the InChIKey of 2-acetyloxyethyl 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoate?
The InChIKey is NQTGFODZCBARLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO11/c1-16(23)28-10-11-31-20(27)5-4-19(26)22-8-6-21(7-9-22,32-14-12-29-17(2)24)33-15-13-30-18(3)25/h4-15H2,1-3H3.
What are the key properties of 2-acetyloxyethyl 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoate?
2-acetyloxyethyl 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoate has a molecular weight of 475.49 g/mol, XLogP of 0.35, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 59859131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).