5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C9H15NO2 — CID 544423

IUPAC5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCCOC1CCC2CCC(=O)N21
InChIInChI=1S/C9H15NO2/c1-2-12-9-6-4-7-3-5-8(11)10(7)9/h7,9H,2-6H2,1H3
InChIKeyIOWSSSGWOKPYAA-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.13
Rot. Bonds2

About 5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one

5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 544423) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID544423
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCCOC1CCC2CCC(=O)N21
InChIInChI=1S/C9H15NO2/c1-2-12-9-6-4-7-3-5-8(11)10(7)9/h7,9H,2-6H2,1H3
InChIKeyIOWSSSGWOKPYAA-UHFFFAOYSA-N
XLogP1.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Pyrrolizin-1-one, 7-hydroxy-
CID 558383
Pyrrolam B
CID 11435063
(8R)-8-methoxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 15102594
(8S)-8-methoxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 134715011
methyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate
CID 15249737
Pyrrolizidine-3-one, 5-hexyloxy-
CID 580146
(5R,8S)-5-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 131176513
5-Methoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 20682627
(5S)-5-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 69091771
(5-Oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl) hydrogen carbonate
CID 70380656
(3R,7aS)-3-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 55276050
(5S,7aR)-5-Hydroxyhexahydro-3H-pyrrolizin-3-one
CID 71407578

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of 5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 544423) is 5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for 5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for 5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one is CCOC1CCC2CCC(=O)N21.
What is the InChIKey of 5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is IOWSSSGWOKPYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-12-9-6-4-7-3-5-8(11)10(7)9/h7,9H,2-6H2,1H3.
What are the key properties of 5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 169.22 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 544423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).