(7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C12H19NO2 — CID 130361047

IUPAC(7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC=CC[C@H](O)[C@H]1CCN2C(=O)CC[C@H]2C1
InChIInChI=1S/C12H19NO2/c1-2-3-11(14)9-6-7-13-10(8-9)4-5-12(13)15/h2,9-11,14H,1,3-8H2/t9-,10-,11-/m0/s1
InChIKeyHEJKPGHVETUBKL-DCAQKATOSA-N
MW209.29 g/mol
LogP1.32
Rot. Bonds3

About (7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 130361047) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID130361047
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC=CC[C@H](O)[C@H]1CCN2C(=O)CC[C@H]2C1
InChIInChI=1S/C12H19NO2/c1-2-3-11(14)9-6-7-13-10(8-9)4-5-12(13)15/h2,9-11,14H,1,3-8H2/t9-,10-,11-/m0/s1
InChIKeyHEJKPGHVETUBKL-DCAQKATOSA-N
XLogP1.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one 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 (7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 130361047) is (7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is C=CC[C@H](O)[C@H]1CCN2C(=O)CC[C@H]2C1.
What is the InChIKey of (7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is HEJKPGHVETUBKL-DCAQKATOSA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-3-11(14)9-6-7-13-10(8-9)4-5-12(13)15/h2,9-11,14H,1,3-8H2/t9-,10-,11-/m0/s1.
What are the key properties of (7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 209.29 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 130361047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).