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

C13H23NO2 — CID 580146

IUPAC5-hexoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCCCCCCOC1CCC2CCC(=O)N21
InChIInChI=1S/C13H23NO2/c1-2-3-4-5-10-16-13-9-7-11-6-8-12(15)14(11)13/h11,13H,2-10H2,1H3
InChIKeyCOMRNBOPGSBECJ-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.69
Rot. Bonds6

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

5-hexoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 580146) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 5-hexoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name5-hexoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID580146
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name5-hexoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCCCCCCOC1CCC2CCC(=O)N21
InChIInChI=1S/C13H23NO2/c1-2-3-4-5-10-16-13-9-7-11-6-8-12(15)14(11)13/h11,13H,2-10H2,1H3
InChIKeyCOMRNBOPGSBECJ-UHFFFAOYSA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-hexoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyrrolizin-1-one, 7-hydroxy-
CID 558383
Pyrrolizidine-3-one-5-ol, ethyl ether
CID 544423
methyl 3-[(3R,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-3-yl]propanoate
CID 15249737
(3-Ethoxy-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)methyl acetate
CID 85682760
5-Ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 85682767
Pyrrolizin-1-one, 7-[2,2-dimethoxy-1-propyl]-
CID 540193
(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
7-[(2-Methylpropan-2-yl)oxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 171423237
(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-hexoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of 5-hexoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 580146) is 5-hexoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for 5-hexoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for 5-hexoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one is CCCCCCOC1CCC2CCC(=O)N21.
What is the InChIKey of 5-hexoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is COMRNBOPGSBECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-2-3-4-5-10-16-13-9-7-11-6-8-12(15)14(11)13/h11,13H,2-10H2,1H3.
What are the key properties of 5-hexoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
5-hexoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 225.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 580146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).