[3-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-4-yl] acetate

C23H45NO3Sn — CID 18674830

IUPAC[3-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCCCC[Sn](/C=C/C(O)C1CN(C)CCC1OC(C)=O)(CCCC)CCCC
InChIInChI=1S/C11H18NO3.3C4H9.Sn/c1-4-10(14)9-7-12(3)6-5-11(9)15-8(2)13;3*1-3-4-2;/h1,4,9-11,14H,5-7H2,2-3H3;3*1,3-4H2,2H3;
InChIKeyDAEHDRWCVRQKAB-UHFFFAOYSA-N
MW502.33 g/mol
LogP5.18
Rot. Bonds13

About [3-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-4-yl] acetate

[3-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-4-yl] acetate (PubChem CID 18674830) has the molecular formula C23H45NO3Sn and a molecular weight of 502.33 g/mol. Its IUPAC name is [3-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-4-yl] acetate.

Molecular Properties

Compound Name[3-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-4-yl] acetate
PubChem CID18674830
Molecular FormulaC23H45NO3Sn
Molecular Weight502.33 g/mol
Exact Mass503.24
IUPAC Name[3-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCCCC[Sn](/C=C/C(O)C1CN(C)CCC1OC(C)=O)(CCCC)CCCC
InChIInChI=1S/C11H18NO3.3C4H9.Sn/c1-4-10(14)9-7-12(3)6-5-11(9)15-8(2)13;3*1-3-4-2;/h1,4,9-11,14H,5-7H2,2-3H3;3*1,3-4H2,2H3;
InChIKeyDAEHDRWCVRQKAB-UHFFFAOYSA-N
XLogP5.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.33
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-4-yl] acetate?
The IUPAC name of [3-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-4-yl] acetate (CID 18674830) is [3-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-4-yl] acetate.
What is the SMILES notation for [3-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-4-yl] acetate?
The canonical SMILES for [3-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-4-yl] acetate is CCCC[Sn](/C=C/C(O)C1CN(C)CCC1OC(C)=O)(CCCC)CCCC.
What is the InChIKey of [3-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-4-yl] acetate?
The InChIKey is DAEHDRWCVRQKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO3.3C4H9.Sn/c1-4-10(14)9-7-12(3)6-5-11(9)15-8(2)13;3*1-3-4-2;/h1,4,9-11,14H,5-7H2,2-3H3;3*1,3-4H2,2H3;.
What are the key properties of [3-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-4-yl] acetate?
[3-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-4-yl] acetate has a molecular weight of 502.33 g/mol, XLogP of 5.18, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-4-yl] acetate is sourced from PubChem (CID 18674830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).