3-[(1S,8aS)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl]propanal

C11H17NO2 — CID 102029198

IUPAC3-[(1S,8aS)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl]propanal
SMILESO=CCC[C@H]1CCN2C(=O)CCC[C@@H]12
InChIInChI=1S/C11H17NO2/c13-8-2-3-9-6-7-12-10(9)4-1-5-11(12)14/h8-10H,1-7H2/t9-,10-/m0/s1
InChIKeySTKZCAXVNPXBJU-UWVGGRQHSA-N
MW195.26 g/mol
LogP1.37
Rot. Bonds3

About 3-[(1S,8aS)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl]propanal

3-[(1S,8aS)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl]propanal (PubChem CID 102029198) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 3-[(1S,8aS)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl]propanal.

Molecular Properties

Compound Name3-[(1S,8aS)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl]propanal
PubChem CID102029198
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name3-[(1S,8aS)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl]propanal
SMILESO=CCC[C@H]1CCN2C(=O)CCC[C@@H]12
InChIInChI=1S/C11H17NO2/c13-8-2-3-9-6-7-12-10(9)4-1-5-11(12)14/h8-10H,1-7H2/t9-,10-/m0/s1
InChIKeySTKZCAXVNPXBJU-UWVGGRQHSA-N
XLogP1.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,8aS)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl]propanal?
The IUPAC name of 3-[(1S,8aS)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl]propanal (CID 102029198) is 3-[(1S,8aS)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl]propanal.
What is the SMILES notation for 3-[(1S,8aS)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl]propanal?
The canonical SMILES for 3-[(1S,8aS)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl]propanal is O=CCC[C@H]1CCN2C(=O)CCC[C@@H]12.
What is the InChIKey of 3-[(1S,8aS)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl]propanal?
The InChIKey is STKZCAXVNPXBJU-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H17NO2/c13-8-2-3-9-6-7-12-10(9)4-1-5-11(12)14/h8-10H,1-7H2/t9-,10-/m0/s1.
What are the key properties of 3-[(1S,8aS)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl]propanal?
3-[(1S,8aS)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl]propanal has a molecular weight of 195.26 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,8aS)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl]propanal is sourced from PubChem (CID 102029198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).