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

C23H45NO3Sn — CID 15852996

IUPAC[4-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate
SMILESCCCC[Sn](/C=C/C(O)C1CCN(C)CC1OC(C)=O)(CCCC)CCCC
InChIInChI=1S/C11H18NO3.3C4H9.Sn/c1-4-10(14)9-5-6-12(3)7-11(9)15-8(2)13;3*1-3-4-2;/h1,4,9-11,14H,5-7H2,2-3H3;3*1,3-4H2,2H3;
InChIKeyYJWTULXMXLEOBO-UHFFFAOYSA-N
MW502.33 g/mol
LogP5.18
Rot. Bonds13

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

[4-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate (PubChem CID 15852996) has the molecular formula C23H45NO3Sn and a molecular weight of 502.33 g/mol. Its IUPAC name is [4-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate.

Molecular Properties

Compound Name[4-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate
PubChem CID15852996
Molecular FormulaC23H45NO3Sn
Molecular Weight502.33 g/mol
Exact Mass503.24
IUPAC Name[4-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate
SMILESCCCC[Sn](/C=C/C(O)C1CCN(C)CC1OC(C)=O)(CCCC)CCCC
InChIInChI=1S/C11H18NO3.3C4H9.Sn/c1-4-10(14)9-5-6-12(3)7-11(9)15-8(2)13;3*1-3-4-2;/h1,4,9-11,14H,5-7H2,2-3H3;3*1,3-4H2,2H3;
InChIKeyYJWTULXMXLEOBO-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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate?
The IUPAC name of [4-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate (CID 15852996) is [4-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate.
What is the SMILES notation for [4-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate?
The canonical SMILES for [4-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate is CCCC[Sn](/C=C/C(O)C1CCN(C)CC1OC(C)=O)(CCCC)CCCC.
What is the InChIKey of [4-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate?
The InChIKey is YJWTULXMXLEOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO3.3C4H9.Sn/c1-4-10(14)9-5-6-12(3)7-11(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 [4-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate?
[4-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-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 [4-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate is sourced from PubChem (CID 15852996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).