[(1S,8aR)-8-formyl-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate

C11H13NO4 — CID 25241985

IUPAC[(1S,8aR)-8-formyl-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N2CCC=C(C=O)[C@H]12
InChIInChI=1S/C11H13NO4/c1-7(14)16-9-5-10(15)12-4-2-3-8(6-13)11(9)12/h3,6,9,11H,2,4-5H2,1H3/t9-,11+/m0/s1
InChIKeyYXYKFCFXCUWKNJ-GXSJLCMTSA-N
MW223.23 g/mol
LogP0.05
Rot. Bonds2

About [(1S,8aR)-8-formyl-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate

[(1S,8aR)-8-formyl-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate (PubChem CID 25241985) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is [(1S,8aR)-8-formyl-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1S,8aR)-8-formyl-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate
PubChem CID25241985
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name[(1S,8aR)-8-formyl-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N2CCC=C(C=O)[C@H]12
InChIInChI=1S/C11H13NO4/c1-7(14)16-9-5-10(15)12-4-2-3-8(6-13)11(9)12/h3,6,9,11H,2,4-5H2,1H3/t9-,11+/m0/s1
InChIKeyYXYKFCFXCUWKNJ-GXSJLCMTSA-N
XLogP0.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,8aR)-8-formyl-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate?
The IUPAC name of [(1S,8aR)-8-formyl-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate (CID 25241985) is [(1S,8aR)-8-formyl-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate.
What is the SMILES notation for [(1S,8aR)-8-formyl-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate?
The canonical SMILES for [(1S,8aR)-8-formyl-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate is CC(=O)O[C@H]1CC(=O)N2CCC=C(C=O)[C@H]12.
What is the InChIKey of [(1S,8aR)-8-formyl-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate?
The InChIKey is YXYKFCFXCUWKNJ-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7(14)16-9-5-10(15)12-4-2-3-8(6-13)11(9)12/h3,6,9,11H,2,4-5H2,1H3/t9-,11+/m0/s1.
What are the key properties of [(1S,8aR)-8-formyl-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate?
[(1S,8aR)-8-formyl-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate has a molecular weight of 223.23 g/mol, XLogP of 0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8aR)-8-formyl-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate is sourced from PubChem (CID 25241985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).