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

C24H47NO3Sn — CID 23553891

IUPAC[4-[(E)-1-methoxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate
SMILESCCCC[Sn](/C=C/C(OC)C1CCN(C)CC1OC(C)=O)(CCCC)CCCC
InChIInChI=1S/C12H20NO3.3C4H9.Sn/c1-5-11(15-4)10-6-7-13(3)8-12(10)16-9(2)14;3*1-3-4-2;/h1,5,10-12H,6-8H2,2-4H3;3*1,3-4H2,2H3;
InChIKeyYAPKFIYFGUTALB-UHFFFAOYSA-N
MW516.36 g/mol
LogP5.83
Rot. Bonds14

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

[4-[(E)-1-methoxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate (PubChem CID 23553891) has the molecular formula C24H47NO3Sn and a molecular weight of 516.36 g/mol. Its IUPAC name is [4-[(E)-1-methoxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate.

Molecular Properties

Compound Name[4-[(E)-1-methoxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate
PubChem CID23553891
Molecular FormulaC24H47NO3Sn
Molecular Weight516.36 g/mol
Exact Mass517.26
IUPAC Name[4-[(E)-1-methoxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate
SMILESCCCC[Sn](/C=C/C(OC)C1CCN(C)CC1OC(C)=O)(CCCC)CCCC
InChIInChI=1S/C12H20NO3.3C4H9.Sn/c1-5-11(15-4)10-6-7-13(3)8-12(10)16-9(2)14;3*1-3-4-2;/h1,5,10-12H,6-8H2,2-4H3;3*1,3-4H2,2H3;
InChIKeyYAPKFIYFGUTALB-UHFFFAOYSA-N
XLogP5.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.36
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[(E)-3-iodoprop-2-enoxy]methyl]-1-methylpiperidin-3-yl] acetate
CID 15546324
[4-[(E)-1-hydroxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate
CID 15852996
[4-[(E)-1-hydroxy-4-tributylstannylbut-3-enyl]-1-methylpiperidin-3-yl] acetate
CID 18674820
tert-butyl 4-[(E)-1-acetyloxy-3-tributylstannylprop-2-enyl]-3-(methoxymethoxy)piperidine-1-carboxylate
CID 18674835
[4-[(E)-3-iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-yl] acetate
CID 23553892
[4-(3-Iodoprop-2-enoxymethyl)-1-methylpiperidin-3-yl] acetate
CID 53741176
[4-[(E)-3-(123I)iodo-1-methoxyprop-2-enyl]-1-methylpiperidin-3-yl] acetate
CID 59033114
[(E)-1-(3-hydroxy-1-(114C)methylpiperidin-4-yl)-3-iodoprop-2-enyl] acetate
CID 59033117
[(E)-3-iodo-1-[3-(methoxymethoxy)-1-(114C)methylpiperidin-4-yl]prop-2-enyl] acetate
CID 59033121
Tert-butyl 4-(1-acetyloxy-3-tributylstannylprop-2-enyl)-3-(methoxymethoxy)piperidine-1-carboxylate
CID 69963856
[4-(1-Hydroxy-4-tributylstannylbut-3-enyl)-1-methylpiperidin-3-yl] acetate
CID 69999349
[4-(1-Hydroxy-3-tributylstannylprop-2-enyl)-1-methylpiperidin-3-yl] propanoate
CID 70001551

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1-methoxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate?
The IUPAC name of [4-[(E)-1-methoxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate (CID 23553891) is [4-[(E)-1-methoxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate.
What is the SMILES notation for [4-[(E)-1-methoxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate?
The canonical SMILES for [4-[(E)-1-methoxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate is CCCC[Sn](/C=C/C(OC)C1CCN(C)CC1OC(C)=O)(CCCC)CCCC.
What is the InChIKey of [4-[(E)-1-methoxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate?
The InChIKey is YAPKFIYFGUTALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO3.3C4H9.Sn/c1-5-11(15-4)10-6-7-13(3)8-12(10)16-9(2)14;3*1-3-4-2;/h1,5,10-12H,6-8H2,2-4H3;3*1,3-4H2,2H3;.
What are the key properties of [4-[(E)-1-methoxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate?
[4-[(E)-1-methoxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate has a molecular weight of 516.36 g/mol, XLogP of 5.83, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-1-methoxy-3-tributylstannylprop-2-enyl]-1-methylpiperidin-3-yl] acetate is sourced from PubChem (CID 23553891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).