[3-[(E)-1-acetyloxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate

C27H51NO4Sn — CID 18674803

IUPAC[3-[(E)-1-acetyloxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCCCC[Sn](/C=C/CCC(OC(C)=O)C1CN(C)CCC1OC(C)=O)(CCCC)CCCC
InChIInChI=1S/C15H24NO4.3C4H9.Sn/c1-5-6-7-14(19-11(2)17)13-10-16(4)9-8-15(13)20-12(3)18;3*1-3-4-2;/h1,5,13-15H,6-10H2,2-4H3;3*1,3-4H2,2H3;
InChIKeyJKFSGZGXCIBBAW-UHFFFAOYSA-N
MW572.42 g/mol
LogP6.53
Rot. Bonds16

About [3-[(E)-1-acetyloxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate

[3-[(E)-1-acetyloxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate (PubChem CID 18674803) has the molecular formula C27H51NO4Sn and a molecular weight of 572.42 g/mol. Its IUPAC name is [3-[(E)-1-acetyloxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate.

Molecular Properties

Compound Name[3-[(E)-1-acetyloxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate
PubChem CID18674803
Molecular FormulaC27H51NO4Sn
Molecular Weight572.42 g/mol
Exact Mass573.28
IUPAC Name[3-[(E)-1-acetyloxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCCCC[Sn](/C=C/CCC(OC(C)=O)C1CN(C)CCC1OC(C)=O)(CCCC)CCCC
InChIInChI=1S/C15H24NO4.3C4H9.Sn/c1-5-6-7-14(19-11(2)17)13-10-16(4)9-8-15(13)20-12(3)18;3*1-3-4-2;/h1,5,13-15H,6-10H2,2-4H3;3*1,3-4H2,2H3;
InChIKeyJKFSGZGXCIBBAW-UHFFFAOYSA-N
XLogP6.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.42
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-1-acetyloxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The IUPAC name of [3-[(E)-1-acetyloxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate (CID 18674803) is [3-[(E)-1-acetyloxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate.
What is the SMILES notation for [3-[(E)-1-acetyloxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The canonical SMILES for [3-[(E)-1-acetyloxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate is CCCC[Sn](/C=C/CCC(OC(C)=O)C1CN(C)CCC1OC(C)=O)(CCCC)CCCC.
What is the InChIKey of [3-[(E)-1-acetyloxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The InChIKey is JKFSGZGXCIBBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24NO4.3C4H9.Sn/c1-5-6-7-14(19-11(2)17)13-10-16(4)9-8-15(13)20-12(3)18;3*1-3-4-2;/h1,5,13-15H,6-10H2,2-4H3;3*1,3-4H2,2H3;.
What are the key properties of [3-[(E)-1-acetyloxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate?
[3-[(E)-1-acetyloxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate has a molecular weight of 572.42 g/mol, XLogP of 6.53, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-1-acetyloxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate is sourced from PubChem (CID 18674803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).