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

C9H15NO2 — CID 85303594

IUPAC1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1CC(CO)C2CCCCN12
InChIInChI=1S/C9H15NO2/c11-6-7-5-9(12)10-4-2-1-3-8(7)10/h7-8,11H,1-6H2
InChIKeyCUDNRZCXJQBSLZ-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.38
Rot. Bonds1

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

1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 85303594) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID85303594
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1CC(CO)C2CCCCN12
InChIInChI=1S/C9H15NO2/c11-6-7-5-9(12)10-4-2-1-3-8(7)10/h7-8,11H,1-6H2
InChIKeyCUDNRZCXJQBSLZ-UHFFFAOYSA-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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Related Compounds

(8S,8aR)-8a-hydroxy-8-(hydroxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 10726184
(8S,8aS)-8-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10749651
(8R,8aS)-8-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10773453
7-Hydroxy-7-methyl-1,2,5,6,8,8a-hexahydroindolizin-3-one
CID 85783013
(8R,8aS)-8-(hydroxymethyl)-7,7-dimethyl-1,2,5,6,8,8a-hexahydroindolizin-3-one
CID 130963611
(8S,8aR)-8-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 131042209
(3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 10012313
3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 12394610
7-(hydroxymethyl)-3,6-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 59739744
1-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 69405570
(8aS)-6-(2-hydroxyacetyl)-2,3,8,8a-tetrahydro-1H-indolizine-5,7-dione
CID 71156539
3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylic acid
CID 84039149

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of 1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 85303594) is 1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for 1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for 1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is O=C1CC(CO)C2CCCCN12.
What is the InChIKey of 1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is CUDNRZCXJQBSLZ-UHFFFAOYSA-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.
What are the key properties of 1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
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 1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 85303594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).