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

C14H20N2O — CID 134981136

IUPAC3-[(3S,8R,8aS)-5-oxo-3-prop-2-enyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]propanenitrile
SMILESC=CC[C@@H]1CC[C@H]2[C@H](CCC#N)CCC(=O)N12
InChIInChI=1S/C14H20N2O/c1-2-4-12-7-8-13-11(5-3-10-15)6-9-14(17)16(12)13/h2,11-13H,1,3-9H2/t11-,12-,13+/m1/s1
InChIKeyMYFQWJBKEWRFEA-UPJWGTAASA-N
MW232.33 g/mol
LogP2.64
Rot. Bonds4

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

3-[(3S,8R,8aS)-5-oxo-3-prop-2-enyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]propanenitrile (PubChem CID 134981136) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[(3S,8R,8aS)-5-oxo-3-prop-2-enyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3S,8R,8aS)-5-oxo-3-prop-2-enyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]propanenitrile
PubChem CID134981136
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-[(3S,8R,8aS)-5-oxo-3-prop-2-enyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]propanenitrile
SMILESC=CC[C@@H]1CC[C@H]2[C@H](CCC#N)CCC(=O)N12
InChIInChI=1S/C14H20N2O/c1-2-4-12-7-8-13-11(5-3-10-15)6-9-14(17)16(12)13/h2,11-13H,1,3-9H2/t11-,12-,13+/m1/s1
InChIKeyMYFQWJBKEWRFEA-UPJWGTAASA-N
XLogP2.64
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3S,8R,8aS)-5-oxo-3-prop-2-enyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,8R,8aS)-5-oxo-3-prop-2-enyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]propanenitrile?
The IUPAC name of 3-[(3S,8R,8aS)-5-oxo-3-prop-2-enyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]propanenitrile (CID 134981136) is 3-[(3S,8R,8aS)-5-oxo-3-prop-2-enyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]propanenitrile.
What is the SMILES notation for 3-[(3S,8R,8aS)-5-oxo-3-prop-2-enyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]propanenitrile?
The canonical SMILES for 3-[(3S,8R,8aS)-5-oxo-3-prop-2-enyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]propanenitrile is C=CC[C@@H]1CC[C@H]2[C@H](CCC#N)CCC(=O)N12.
What is the InChIKey of 3-[(3S,8R,8aS)-5-oxo-3-prop-2-enyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]propanenitrile?
The InChIKey is MYFQWJBKEWRFEA-UPJWGTAASA-N. The full InChI is InChI=1S/C14H20N2O/c1-2-4-12-7-8-13-11(5-3-10-15)6-9-14(17)16(12)13/h2,11-13H,1,3-9H2/t11-,12-,13+/m1/s1.
What are the key properties of 3-[(3S,8R,8aS)-5-oxo-3-prop-2-enyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]propanenitrile?
3-[(3S,8R,8aS)-5-oxo-3-prop-2-enyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]propanenitrile has a molecular weight of 232.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,8R,8aS)-5-oxo-3-prop-2-enyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]propanenitrile is sourced from PubChem (CID 134981136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).