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

C24H47NO3Sn — CID 18674806

IUPAC[3-[(E)-1-hydroxy-4-tributylstannylbut-3-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCCCC[Sn](/C=C/CC(O)C1CN(C)CCC1OC(C)=O)(CCCC)CCCC
InChIInChI=1S/C12H20NO3.3C4H9.Sn/c1-4-5-11(15)10-8-13(3)7-6-12(10)16-9(2)14;3*1-3-4-2;/h1,4,10-12,15H,5-8H2,2-3H3;3*1,3-4H2,2H3;
InChIKeyTXFXUACTGFZOIB-UHFFFAOYSA-N
MW516.36 g/mol
LogP5.57
Rot. Bonds14

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

[3-[(E)-1-hydroxy-4-tributylstannylbut-3-enyl]-1-methylpiperidin-4-yl] acetate (PubChem CID 18674806) has the molecular formula C24H47NO3Sn and a molecular weight of 516.36 g/mol. Its IUPAC name is [3-[(E)-1-hydroxy-4-tributylstannylbut-3-enyl]-1-methylpiperidin-4-yl] acetate.

Molecular Properties

Compound Name[3-[(E)-1-hydroxy-4-tributylstannylbut-3-enyl]-1-methylpiperidin-4-yl] acetate
PubChem CID18674806
Molecular FormulaC24H47NO3Sn
Molecular Weight516.36 g/mol
Exact Mass517.26
IUPAC Name[3-[(E)-1-hydroxy-4-tributylstannylbut-3-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCCCC[Sn](/C=C/CC(O)C1CN(C)CCC1OC(C)=O)(CCCC)CCCC
InChIInChI=1S/C12H20NO3.3C4H9.Sn/c1-4-5-11(15)10-8-13(3)7-6-12(10)16-9(2)14;3*1-3-4-2;/h1,4,10-12,15H,5-8H2,2-3H3;3*1,3-4H2,2H3;
InChIKeyTXFXUACTGFZOIB-UHFFFAOYSA-N
XLogP5.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.36
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-1-hydroxy-4-tributylstannylbut-3-enyl]-1-methylpiperidin-4-yl] acetate?
The IUPAC name of [3-[(E)-1-hydroxy-4-tributylstannylbut-3-enyl]-1-methylpiperidin-4-yl] acetate (CID 18674806) is [3-[(E)-1-hydroxy-4-tributylstannylbut-3-enyl]-1-methylpiperidin-4-yl] acetate.
What is the SMILES notation for [3-[(E)-1-hydroxy-4-tributylstannylbut-3-enyl]-1-methylpiperidin-4-yl] acetate?
The canonical SMILES for [3-[(E)-1-hydroxy-4-tributylstannylbut-3-enyl]-1-methylpiperidin-4-yl] acetate is CCCC[Sn](/C=C/CC(O)C1CN(C)CCC1OC(C)=O)(CCCC)CCCC.
What is the InChIKey of [3-[(E)-1-hydroxy-4-tributylstannylbut-3-enyl]-1-methylpiperidin-4-yl] acetate?
The InChIKey is TXFXUACTGFZOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO3.3C4H9.Sn/c1-4-5-11(15)10-8-13(3)7-6-12(10)16-9(2)14;3*1-3-4-2;/h1,4,10-12,15H,5-8H2,2-3H3;3*1,3-4H2,2H3;.
What are the key properties of [3-[(E)-1-hydroxy-4-tributylstannylbut-3-enyl]-1-methylpiperidin-4-yl] acetate?
[3-[(E)-1-hydroxy-4-tributylstannylbut-3-enyl]-1-methylpiperidin-4-yl] acetate has a molecular weight of 516.36 g/mol, XLogP of 5.57, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-1-hydroxy-4-tributylstannylbut-3-enyl]-1-methylpiperidin-4-yl] acetate is sourced from PubChem (CID 18674806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).