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

C10H13NO3 — CID 101115561

IUPAC[(1S,8aR)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N2CC=CC[C@H]12
InChIInChI=1S/C10H13NO3/c1-7(12)14-9-6-10(13)11-5-3-2-4-8(9)11/h2-3,8-9H,4-6H2,1H3/t8-,9+/m1/s1
InChIKeyLEMGPAJBYRHQHP-BDAKNGLRSA-N
MW195.22 g/mol
LogP0.48
Rot. Bonds1

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

[(1S,8aR)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate (PubChem CID 101115561) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is [(1S,8aR)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1S,8aR)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate
PubChem CID101115561
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name[(1S,8aR)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N2CC=CC[C@H]12
InChIInChI=1S/C10H13NO3/c1-7(12)14-9-6-10(13)11-5-3-2-4-8(9)11/h2-3,8-9H,4-6H2,1H3/t8-,9+/m1/s1
InChIKeyLEMGPAJBYRHQHP-BDAKNGLRSA-N
XLogP0.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,8aR)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate?
The IUPAC name of [(1S,8aR)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate (CID 101115561) is [(1S,8aR)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate.
What is the SMILES notation for [(1S,8aR)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate?
The canonical SMILES for [(1S,8aR)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate is CC(=O)O[C@H]1CC(=O)N2CC=CC[C@H]12.
What is the InChIKey of [(1S,8aR)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate?
The InChIKey is LEMGPAJBYRHQHP-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H13NO3/c1-7(12)14-9-6-10(13)11-5-3-2-4-8(9)11/h2-3,8-9H,4-6H2,1H3/t8-,9+/m1/s1.
What are the key properties of [(1S,8aR)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate?
[(1S,8aR)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate has a molecular weight of 195.22 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8aR)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-1-yl] acetate is sourced from PubChem (CID 101115561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).