1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propoxyethanone

C12H22N2O2 — CID 107940234

IUPAC1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propoxyethanone
SMILESCCCOCC(=O)N1CCCC2CNCC21
InChIInChI=1S/C12H22N2O2/c1-2-6-16-9-12(15)14-5-3-4-10-7-13-8-11(10)14/h10-11,13H,2-9H2,1H3
InChIKeyMZTOJRGJFDBVOM-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.62
Rot. Bonds4

About 1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propoxyethanone

1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propoxyethanone (PubChem CID 107940234) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propoxyethanone.

Molecular Properties

Compound Name1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propoxyethanone
PubChem CID107940234
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propoxyethanone
SMILESCCCOCC(=O)N1CCCC2CNCC21
InChIInChI=1S/C12H22N2O2/c1-2-6-16-9-12(15)14-5-3-4-10-7-13-8-11(10)14/h10-11,13H,2-9H2,1H3
InChIKeyMZTOJRGJFDBVOM-UHFFFAOYSA-N
XLogP0.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)hexan-1-one
CID 102679446
N-ethyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 102680559
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]butan-1-one
CID 43594752
1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-methoxyethanone
CID 76897398
1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-ethoxypropan-1-one
CID 76946989
methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
CID 89278598
2-propoxy-1-(2-pyrrolidin-2-ylpiperidin-1-yl)ethanone
CID 114018492
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid
CID 22633033
1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one
CID 107939106
1-(2-piperidin-3-ylpyrrolidin-1-yl)pentan-1-one
CID 60978651
1-(2-piperidin-3-ylpyrrolidin-1-yl)propan-1-one
CID 60979351
(4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
CID 161427506

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propoxyethanone?
The IUPAC name of 1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propoxyethanone (CID 107940234) is 1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propoxyethanone.
What is the SMILES notation for 1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propoxyethanone?
The canonical SMILES for 1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propoxyethanone is CCCOCC(=O)N1CCCC2CNCC21.
What is the InChIKey of 1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propoxyethanone?
The InChIKey is MZTOJRGJFDBVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-2-6-16-9-12(15)14-5-3-4-10-7-13-8-11(10)14/h10-11,13H,2-9H2,1H3.
What are the key properties of 1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propoxyethanone?
1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propoxyethanone has a molecular weight of 226.32 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propoxyethanone is sourced from PubChem (CID 107940234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).