4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoic acid

C17H27NO9 — CID 59859138

IUPAC4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoic acid
SMILESCC(=O)OCCOC1(OCCOC(C)=O)CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C17H27NO9/c1-13(19)24-9-11-26-17(27-12-10-25-14(2)20)5-7-18(8-6-17)15(21)3-4-16(22)23/h3-12H2,1-2H3,(H,22,23)
InChIKeyXPRFVVDLXPRFPQ-UHFFFAOYSA-N
MW389.40 g/mol
LogP0.33
Rot. Bonds11

About 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoic acid

4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 59859138) has the molecular formula C17H27NO9 and a molecular weight of 389.40 g/mol. Its IUPAC name is 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoic acid
PubChem CID59859138
Molecular FormulaC17H27NO9
Molecular Weight389.40 g/mol
Exact Mass389.17
IUPAC Name4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoic acid
SMILESCC(=O)OCCOC1(OCCOC(C)=O)CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C17H27NO9/c1-13(19)24-9-11-26-17(27-12-10-25-14(2)20)5-7-18(8-6-17)15(21)3-4-16(22)23/h3-12H2,1-2H3,(H,22,23)
InChIKeyXPRFVVDLXPRFPQ-UHFFFAOYSA-N
XLogP0.33
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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]butanoate
CID 11574726
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-Acetyloxyethyl 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoate
CID 59859131
2-(2-Hydroxyethoxy)ethyl 4-[4,4-bis(2-hydroxyethoxy)piperidin-1-yl]-4-oxobutanoate
CID 59859135
4-[4,4-Bis[2-(methylcarbamoyloxy)ethoxy]piperidin-1-yl]-4-oxobutanoic acid
CID 89861237
2-Propoxyethyl 4-[4,4-bis[2-(2-hydroxyethoxy)ethoxy]piperidin-1-yl]butanoate
CID 89959938
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

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoic acid (CID 59859138) is 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoic acid is CC(=O)OCCOC1(OCCOC(C)=O)CCN(C(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is XPRFVVDLXPRFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO9/c1-13(19)24-9-11-26-17(27-12-10-25-14(2)20)5-7-18(8-6-17)15(21)3-4-16(22)23/h3-12H2,1-2H3,(H,22,23).
What are the key properties of 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoic acid?
4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 389.40 g/mol, XLogP of 0.33, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-bis(2-acetyloxyethoxy)piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 59859138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).