[(1S,8S)-3-oxo-7-[tributylstannyl(trimethylsilyl)methyl]-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate

C25H47NO3SiSn — CID 11444308

IUPAC[(1S,8S)-3-oxo-7-[tributylstannyl(trimethylsilyl)methyl]-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate
SMILESCCCC[Sn](CCCC)(CCCC)C(C1=CCN2C(=O)C[C@H](OC(C)=O)[C@H]12)[Si](C)(C)C
InChIInChI=1S/C13H20NO3Si.3C4H9.Sn/c1-9(15)17-11-7-12(16)14-6-5-10(13(11)14)8-18(2,3)4;3*1-3-4-2;/h5,8,11,13H,6-7H2,1-4H3;3*1,3-4H2,2H3;/t11-,13-;;;;/m0..../s1
InChIKeyVDJNTHZNLBQXOC-VICLKIPVSA-N
MW556.45 g/mol
LogP6.56
Rot. Bonds13

About [(1S,8S)-3-oxo-7-[tributylstannyl(trimethylsilyl)methyl]-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate

[(1S,8S)-3-oxo-7-[tributylstannyl(trimethylsilyl)methyl]-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate (PubChem CID 11444308) has the molecular formula C25H47NO3SiSn and a molecular weight of 556.45 g/mol. Its IUPAC name is [(1S,8S)-3-oxo-7-[tributylstannyl(trimethylsilyl)methyl]-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1S,8S)-3-oxo-7-[tributylstannyl(trimethylsilyl)methyl]-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate
PubChem CID11444308
Molecular FormulaC25H47NO3SiSn
Molecular Weight556.45 g/mol
Exact Mass557.23
IUPAC Name[(1S,8S)-3-oxo-7-[tributylstannyl(trimethylsilyl)methyl]-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate
SMILESCCCC[Sn](CCCC)(CCCC)C(C1=CCN2C(=O)C[C@H](OC(C)=O)[C@H]12)[Si](C)(C)C
InChIInChI=1S/C13H20NO3Si.3C4H9.Sn/c1-9(15)17-11-7-12(16)14-6-5-10(13(11)14)8-18(2,3)4;3*1-3-4-2;/h5,8,11,13H,6-7H2,1-4H3;3*1,3-4H2,2H3;/t11-,13-;;;;/m0..../s1
InChIKeyVDJNTHZNLBQXOC-VICLKIPVSA-N
XLogP6.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.45
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,8S)-3-oxo-7-[tributylstannyl(trimethylsilyl)methyl]-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate?
The IUPAC name of [(1S,8S)-3-oxo-7-[tributylstannyl(trimethylsilyl)methyl]-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate (CID 11444308) is [(1S,8S)-3-oxo-7-[tributylstannyl(trimethylsilyl)methyl]-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate.
What is the SMILES notation for [(1S,8S)-3-oxo-7-[tributylstannyl(trimethylsilyl)methyl]-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate?
The canonical SMILES for [(1S,8S)-3-oxo-7-[tributylstannyl(trimethylsilyl)methyl]-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate is CCCC[Sn](CCCC)(CCCC)C(C1=CCN2C(=O)C[C@H](OC(C)=O)[C@H]12)[Si](C)(C)C.
What is the InChIKey of [(1S,8S)-3-oxo-7-[tributylstannyl(trimethylsilyl)methyl]-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate?
The InChIKey is VDJNTHZNLBQXOC-VICLKIPVSA-N. The full InChI is InChI=1S/C13H20NO3Si.3C4H9.Sn/c1-9(15)17-11-7-12(16)14-6-5-10(13(11)14)8-18(2,3)4;3*1-3-4-2;/h5,8,11,13H,6-7H2,1-4H3;3*1,3-4H2,2H3;/t11-,13-;;;;/m0..../s1.
What are the key properties of [(1S,8S)-3-oxo-7-[tributylstannyl(trimethylsilyl)methyl]-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate?
[(1S,8S)-3-oxo-7-[tributylstannyl(trimethylsilyl)methyl]-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate has a molecular weight of 556.45 g/mol, XLogP of 6.56, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S)-3-oxo-7-[tributylstannyl(trimethylsilyl)methyl]-1,2,5,8-tetrahydropyrrolizin-1-yl] acetate is sourced from PubChem (CID 11444308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).