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

C11H19NO2 — CID 10774306

IUPAC(3S)-7-ethyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCCC1CC(=O)N2C(CC[C@H]2CO)C1
InChIInChI=1S/C11H19NO2/c1-2-8-5-9-3-4-10(7-13)12(9)11(14)6-8/h8-10,13H,2-7H2,1H3/t8?,9?,10-/m0/s1
InChIKeyJQSOMWGGKGJTPF-RTBKNWGFSA-N
MW197.28 g/mol
LogP1.16
Rot. Bonds2

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

(3S)-7-ethyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 10774306) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (3S)-7-ethyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S)-7-ethyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID10774306
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(3S)-7-ethyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCCC1CC(=O)N2C(CC[C@H]2CO)C1
InChIInChI=1S/C11H19NO2/c1-2-8-5-9-3-4-10(7-13)12(9)11(14)6-8/h8-10,13H,2-7H2,1H3/t8?,9?,10-/m0/s1
InChIKeyJQSOMWGGKGJTPF-RTBKNWGFSA-N
XLogP1.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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
(3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 11008929
8a-(Hydroxymethyl)-1,2,3,6,7,8-hexahydroindolizin-5-one
CID 101425579
(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
(1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 134853765
(3R,8S,8aS)-3-ethyl-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 134969996
6-(2-carboxyethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 13711176
6-(2-carboxyethyl)-8-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 20195987
1-(5-Hydroxy-7-pentyl-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl)ethanone
CID 57245572
(1R,3S,6R,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 58289586

Frequently Asked Questions

What is the IUPAC name of (3S)-7-ethyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (3S)-7-ethyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 10774306) is (3S)-7-ethyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S)-7-ethyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (3S)-7-ethyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CCC1CC(=O)N2C(CC[C@H]2CO)C1.
What is the InChIKey of (3S)-7-ethyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is JQSOMWGGKGJTPF-RTBKNWGFSA-N. The full InChI is InChI=1S/C11H19NO2/c1-2-8-5-9-3-4-10(7-13)12(9)11(14)6-8/h8-10,13H,2-7H2,1H3/t8?,9?,10-/m0/s1.
What are the key properties of (3S)-7-ethyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(3S)-7-ethyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 197.28 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-ethyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 10774306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).