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

C24H47NO3Sn — CID 70001551

IUPAC[4-(1-hydroxy-3-tributylstannylprop-2-enyl)-1-methylpiperidin-3-yl] propanoate
SMILESCCCC[Sn](C=CC(O)C1CCN(C)CC1OC(=O)CC)(CCCC)CCCC
InChIInChI=1S/C12H20NO3.3C4H9.Sn/c1-4-10(14)9-6-7-13(3)8-11(9)16-12(15)5-2;3*1-3-4-2;/h1,4,9-11,14H,5-8H2,2-3H3;3*1,3-4H2,2H3;
InChIKeyWGWRFAMQIRPFOX-UHFFFAOYSA-N
MW516.36 g/mol
LogP5.57
Rot. Bonds14

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

[4-(1-hydroxy-3-tributylstannylprop-2-enyl)-1-methylpiperidin-3-yl] propanoate (PubChem CID 70001551) has the molecular formula C24H47NO3Sn and a molecular weight of 516.36 g/mol. Its IUPAC name is [4-(1-hydroxy-3-tributylstannylprop-2-enyl)-1-methylpiperidin-3-yl] propanoate.

Molecular Properties

Compound Name[4-(1-hydroxy-3-tributylstannylprop-2-enyl)-1-methylpiperidin-3-yl] propanoate
PubChem CID70001551
Molecular FormulaC24H47NO3Sn
Molecular Weight516.36 g/mol
Exact Mass517.26
IUPAC Name[4-(1-hydroxy-3-tributylstannylprop-2-enyl)-1-methylpiperidin-3-yl] propanoate
SMILESCCCC[Sn](C=CC(O)C1CCN(C)CC1OC(=O)CC)(CCCC)CCCC
InChIInChI=1S/C12H20NO3.3C4H9.Sn/c1-4-10(14)9-6-7-13(3)8-11(9)16-12(15)5-2;3*1-3-4-2;/h1,4,9-11,14H,5-8H2,2-3H3;3*1,3-4H2,2H3;
InChIKeyWGWRFAMQIRPFOX-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 [4-(1-hydroxy-3-tributylstannylprop-2-enyl)-1-methylpiperidin-3-yl] propanoate?
The IUPAC name of [4-(1-hydroxy-3-tributylstannylprop-2-enyl)-1-methylpiperidin-3-yl] propanoate (CID 70001551) is [4-(1-hydroxy-3-tributylstannylprop-2-enyl)-1-methylpiperidin-3-yl] propanoate.
What is the SMILES notation for [4-(1-hydroxy-3-tributylstannylprop-2-enyl)-1-methylpiperidin-3-yl] propanoate?
The canonical SMILES for [4-(1-hydroxy-3-tributylstannylprop-2-enyl)-1-methylpiperidin-3-yl] propanoate is CCCC[Sn](C=CC(O)C1CCN(C)CC1OC(=O)CC)(CCCC)CCCC.
What is the InChIKey of [4-(1-hydroxy-3-tributylstannylprop-2-enyl)-1-methylpiperidin-3-yl] propanoate?
The InChIKey is WGWRFAMQIRPFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO3.3C4H9.Sn/c1-4-10(14)9-6-7-13(3)8-11(9)16-12(15)5-2;3*1-3-4-2;/h1,4,9-11,14H,5-8H2,2-3H3;3*1,3-4H2,2H3;.
What are the key properties of [4-(1-hydroxy-3-tributylstannylprop-2-enyl)-1-methylpiperidin-3-yl] propanoate?
[4-(1-hydroxy-3-tributylstannylprop-2-enyl)-1-methylpiperidin-3-yl] propanoate 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 [4-(1-hydroxy-3-tributylstannylprop-2-enyl)-1-methylpiperidin-3-yl] propanoate is sourced from PubChem (CID 70001551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).