(5S,8aR)-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-indolizin-3-one

C9H13NO2 — CID 23655662

IUPAC(5S,8aR)-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-indolizin-3-one
SMILESO=C1C=C[C@H]2CCC[C@@H](CO)N12
InChIInChI=1S/C9H13NO2/c11-6-8-3-1-2-7-4-5-9(12)10(7)8/h4-5,7-8,11H,1-3,6H2/t7-,8+/m1/s1
InChIKeyLOGJHHJPMYSXCA-SFYZADRCSA-N
MW167.21 g/mol
LogP0.30
Rot. Bonds1

About (5S,8aR)-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-indolizin-3-one

(5S,8aR)-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-indolizin-3-one (PubChem CID 23655662) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (5S,8aR)-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-indolizin-3-one.

Molecular Properties

Compound Name(5S,8aR)-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-indolizin-3-one
PubChem CID23655662
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(5S,8aR)-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-indolizin-3-one
SMILESO=C1C=C[C@H]2CCC[C@@H](CO)N12
InChIInChI=1S/C9H13NO2/c11-6-8-3-1-2-7-4-5-9(12)10(7)8/h4-5,7-8,11H,1-3,6H2/t7-,8+/m1/s1
InChIKeyLOGJHHJPMYSXCA-SFYZADRCSA-N
XLogP0.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(7R,8aS)-7-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one
CID 10103348
1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 23655661
(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one
CID 43572842
7-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one
CID 85633394
1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one
CID 101432051
(8R,8aR)-8-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one
CID 101633972
6-(Hydroxymethyl)-6,7,8,9-tetrahydroquinolizin-4-one
CID 102126799
(6R)-6-(hydroxymethyl)-6,7,8,9-tetrahydroquinolizin-4-one
CID 125492339
(6S)-6-(hydroxymethyl)-6,7,8,9-tetrahydroquinolizin-4-one
CID 125492340
6-(Hydroxymethyl)-3,6,7,8,9,9a-hexahydroquinolizin-4-one
CID 130149397
(7R,8aR)-7-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one
CID 130978576

Frequently Asked Questions

What is the IUPAC name of (5S,8aR)-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-indolizin-3-one?
The IUPAC name of (5S,8aR)-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-indolizin-3-one (CID 23655662) is (5S,8aR)-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-indolizin-3-one.
What is the SMILES notation for (5S,8aR)-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-indolizin-3-one?
The canonical SMILES for (5S,8aR)-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-indolizin-3-one is O=C1C=C[C@H]2CCC[C@@H](CO)N12.
What is the InChIKey of (5S,8aR)-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-indolizin-3-one?
The InChIKey is LOGJHHJPMYSXCA-SFYZADRCSA-N. The full InChI is InChI=1S/C9H13NO2/c11-6-8-3-1-2-7-4-5-9(12)10(7)8/h4-5,7-8,11H,1-3,6H2/t7-,8+/m1/s1.
What are the key properties of (5S,8aR)-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-indolizin-3-one?
(5S,8aR)-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-indolizin-3-one has a molecular weight of 167.21 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8aR)-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-indolizin-3-one is sourced from PubChem (CID 23655662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).