[(1R,8aS)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate

C10H13NO3 — CID 10954465

IUPAC[(1R,8aS)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)N2CCC=C[C@@H]12
InChIInChI=1S/C10H13NO3/c1-7(12)14-9-6-10(13)11-5-3-2-4-8(9)11/h2,4,8-9H,3,5-6H2,1H3/t8-,9+/m0/s1
InChIKeyNJLOXBGSWVDABT-DTWKUNHWSA-N
MW195.22 g/mol
LogP0.48
Rot. Bonds1

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

[(1R,8aS)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate (PubChem CID 10954465) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is [(1R,8aS)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1R,8aS)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate
PubChem CID10954465
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name[(1R,8aS)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)N2CCC=C[C@@H]12
InChIInChI=1S/C10H13NO3/c1-7(12)14-9-6-10(13)11-5-3-2-4-8(9)11/h2,4,8-9H,3,5-6H2,1H3/t8-,9+/m0/s1
InChIKeyNJLOXBGSWVDABT-DTWKUNHWSA-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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Related Compounds

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[(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate
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[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate
CID 10867992
[(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 170177717
[(2R,3S)-1-methyl-5-oxo-2-(2-oxopropyl)pyrrolidin-3-yl] acetate
CID 125475412
1-azabicyclo[3.2.2]nonan-4-yl acetate
CID 118254768
(2-acetyloxycyclopent-3-en-1-yl) acetate
CID 12696430
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one
CID 168708103
[(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 10637302
cyclohex-2-en-1-yl acetate;methane
CID 159882311
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459

Frequently Asked Questions

What is the IUPAC name of [(1R,8aS)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate?
The IUPAC name of [(1R,8aS)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate (CID 10954465) is [(1R,8aS)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate.
What is the SMILES notation for [(1R,8aS)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate?
The canonical SMILES for [(1R,8aS)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate is CC(=O)O[C@@H]1CC(=O)N2CCC=C[C@@H]12.
What is the InChIKey of [(1R,8aS)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate?
The InChIKey is NJLOXBGSWVDABT-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H13NO3/c1-7(12)14-9-6-10(13)11-5-3-2-4-8(9)11/h2,4,8-9H,3,5-6H2,1H3/t8-,9+/m0/s1.
What are the key properties of [(1R,8aS)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate?
[(1R,8aS)-3-oxo-2,5,6,8a-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 [(1R,8aS)-3-oxo-2,5,6,8a-tetrahydro-1H-indolizin-1-yl] acetate is sourced from PubChem (CID 10954465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).