(1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C9H15NO2 — CID 10888327

IUPAC(1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1C[C@H](CO)[C@@H]2CCCCN12
InChIInChI=1S/C9H15NO2/c11-6-7-5-9(12)10-4-2-1-3-8(7)10/h7-8,11H,1-6H2/t7-,8+/m1/s1
InChIKeyCUDNRZCXJQBSLZ-SFYZADRCSA-N
MW169.22 g/mol
LogP0.38
Rot. Bonds1

About (1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 10888327) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID10888327
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1C[C@H](CO)[C@@H]2CCCCN12
InChIInChI=1S/C9H15NO2/c11-6-7-5-9(12)10-4-2-1-3-8(7)10/h7-8,11H,1-6H2/t7-,8+/m1/s1
InChIKeyCUDNRZCXJQBSLZ-SFYZADRCSA-N
XLogP0.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 10888327) is (1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is O=C1C[C@H](CO)[C@@H]2CCCCN12.
What is the InChIKey of (1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is CUDNRZCXJQBSLZ-SFYZADRCSA-N. The full InChI is InChI=1S/C9H15NO2/c11-6-7-5-9(12)10-4-2-1-3-8(7)10/h7-8,11H,1-6H2/t7-,8+/m1/s1.
What are the key properties of (1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 169.22 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 10888327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).