[(1S,2R,8aS)-2-acetyloxy-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate

C12H15NO5 — CID 11334258

IUPAC[(1S,2R,8aS)-2-acetyloxy-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)C(=O)N2CC=CC[C@@H]12
InChIInChI=1S/C12H15NO5/c1-7(14)17-10-9-5-3-4-6-13(9)12(16)11(10)18-8(2)15/h3-4,9-11H,5-6H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyRXEHANCNDAFWLA-GARJFASQSA-N
MW253.25 g/mol
LogP0.02
Rot. Bonds2

About [(1S,2R,8aS)-2-acetyloxy-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate

[(1S,2R,8aS)-2-acetyloxy-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate (PubChem CID 11334258) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is [(1S,2R,8aS)-2-acetyloxy-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,8aS)-2-acetyloxy-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate
PubChem CID11334258
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name[(1S,2R,8aS)-2-acetyloxy-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)C(=O)N2CC=CC[C@@H]12
InChIInChI=1S/C12H15NO5/c1-7(14)17-10-9-5-3-4-6-13(9)12(16)11(10)18-8(2)15/h3-4,9-11H,5-6H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyRXEHANCNDAFWLA-GARJFASQSA-N
XLogP0.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,8aS)-2-acetyloxy-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate?
The IUPAC name of [(1S,2R,8aS)-2-acetyloxy-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate (CID 11334258) is [(1S,2R,8aS)-2-acetyloxy-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate.
What is the SMILES notation for [(1S,2R,8aS)-2-acetyloxy-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate?
The canonical SMILES for [(1S,2R,8aS)-2-acetyloxy-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)C(=O)N2CC=CC[C@@H]12.
What is the InChIKey of [(1S,2R,8aS)-2-acetyloxy-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate?
The InChIKey is RXEHANCNDAFWLA-GARJFASQSA-N. The full InChI is InChI=1S/C12H15NO5/c1-7(14)17-10-9-5-3-4-6-13(9)12(16)11(10)18-8(2)15/h3-4,9-11H,5-6H2,1-2H3/t9-,10-,11+/m0/s1.
What are the key properties of [(1S,2R,8aS)-2-acetyloxy-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate?
[(1S,2R,8aS)-2-acetyloxy-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate has a molecular weight of 253.25 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,8aS)-2-acetyloxy-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate is sourced from PubChem (CID 11334258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).