[(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate

C20H37NO3 — CID 11024260

IUPAC[(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate
SMILESCC(=O)CCCCCCCCCC[C@@H]1CC[C@@H](OC(C)=O)[C@@H](C)N1
InChIInChI=1S/C20H37NO3/c1-16(22)12-10-8-6-4-5-7-9-11-13-19-14-15-20(17(2)21-19)24-18(3)23/h17,19-21H,4-15H2,1-3H3/t17-,19-,20-/m1/s1
InChIKeyAACOWOOKWQCRBQ-MISYRCLQSA-N
MW339.52 g/mol
LogP4.55
Rot. Bonds12

About [(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate

[(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate (PubChem CID 11024260) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is [(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate
PubChem CID11024260
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name[(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate
SMILESCC(=O)CCCCCCCCCC[C@@H]1CC[C@@H](OC(C)=O)[C@@H](C)N1
InChIInChI=1S/C20H37NO3/c1-16(22)12-10-8-6-4-5-7-9-11-13-19-14-15-20(17(2)21-19)24-18(3)23/h17,19-21H,4-15H2,1-3H3/t17-,19-,20-/m1/s1
InChIKeyAACOWOOKWQCRBQ-MISYRCLQSA-N
XLogP4.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate?
The IUPAC name of [(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate (CID 11024260) is [(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate.
What is the SMILES notation for [(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate?
The canonical SMILES for [(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate is CC(=O)CCCCCCCCCC[C@@H]1CC[C@@H](OC(C)=O)[C@@H](C)N1.
What is the InChIKey of [(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate?
The InChIKey is AACOWOOKWQCRBQ-MISYRCLQSA-N. The full InChI is InChI=1S/C20H37NO3/c1-16(22)12-10-8-6-4-5-7-9-11-13-19-14-15-20(17(2)21-19)24-18(3)23/h17,19-21H,4-15H2,1-3H3/t17-,19-,20-/m1/s1.
What are the key properties of [(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate?
[(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate has a molecular weight of 339.52 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6R)-2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate is sourced from PubChem (CID 11024260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).