(8aS)-7-methyl-8a-(2-methylprop-2-enyl)-1,2,5,8-tetrahydroindolizin-3-one

C13H19NO — CID 58193768

IUPAC(8aS)-7-methyl-8a-(2-methylprop-2-enyl)-1,2,5,8-tetrahydroindolizin-3-one
SMILESC=C(C)C[C@]12CCC(=O)N1CC=C(C)C2
InChIInChI=1S/C13H19NO/c1-10(2)8-13-6-4-12(15)14(13)7-5-11(3)9-13/h5H,1,4,6-9H2,2-3H3/t13-/m0/s1
InChIKeyIXWXIJFQODJFRQ-ZDUSSCGKSA-N
MW205.30 g/mol
LogP2.66
Rot. Bonds2

About (8aS)-7-methyl-8a-(2-methylprop-2-enyl)-1,2,5,8-tetrahydroindolizin-3-one

(8aS)-7-methyl-8a-(2-methylprop-2-enyl)-1,2,5,8-tetrahydroindolizin-3-one (PubChem CID 58193768) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (8aS)-7-methyl-8a-(2-methylprop-2-enyl)-1,2,5,8-tetrahydroindolizin-3-one.

Molecular Properties

Compound Name(8aS)-7-methyl-8a-(2-methylprop-2-enyl)-1,2,5,8-tetrahydroindolizin-3-one
PubChem CID58193768
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(8aS)-7-methyl-8a-(2-methylprop-2-enyl)-1,2,5,8-tetrahydroindolizin-3-one
SMILESC=C(C)C[C@]12CCC(=O)N1CC=C(C)C2
InChIInChI=1S/C13H19NO/c1-10(2)8-13-6-4-12(15)14(13)7-5-11(3)9-13/h5H,1,4,6-9H2,2-3H3/t13-/m0/s1
InChIKeyIXWXIJFQODJFRQ-ZDUSSCGKSA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (8aS)-7-methyl-8a-(2-methylprop-2-enyl)-1,2,5,8-tetrahydroindolizin-3-one?
The IUPAC name of (8aS)-7-methyl-8a-(2-methylprop-2-enyl)-1,2,5,8-tetrahydroindolizin-3-one (CID 58193768) is (8aS)-7-methyl-8a-(2-methylprop-2-enyl)-1,2,5,8-tetrahydroindolizin-3-one.
What is the SMILES notation for (8aS)-7-methyl-8a-(2-methylprop-2-enyl)-1,2,5,8-tetrahydroindolizin-3-one?
The canonical SMILES for (8aS)-7-methyl-8a-(2-methylprop-2-enyl)-1,2,5,8-tetrahydroindolizin-3-one is C=C(C)C[C@]12CCC(=O)N1CC=C(C)C2.
What is the InChIKey of (8aS)-7-methyl-8a-(2-methylprop-2-enyl)-1,2,5,8-tetrahydroindolizin-3-one?
The InChIKey is IXWXIJFQODJFRQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19NO/c1-10(2)8-13-6-4-12(15)14(13)7-5-11(3)9-13/h5H,1,4,6-9H2,2-3H3/t13-/m0/s1.
What are the key properties of (8aS)-7-methyl-8a-(2-methylprop-2-enyl)-1,2,5,8-tetrahydroindolizin-3-one?
(8aS)-7-methyl-8a-(2-methylprop-2-enyl)-1,2,5,8-tetrahydroindolizin-3-one has a molecular weight of 205.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-methyl-8a-(2-methylprop-2-enyl)-1,2,5,8-tetrahydroindolizin-3-one is sourced from PubChem (CID 58193768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).