1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-propoxyethanone

C11H20N2O2 — CID 107938523

IUPAC1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C11H20N2O2/c1-2-5-15-8-11(14)13-6-9-3-4-12-10(9)7-13/h9-10,12H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyIWPPSWQPDRPNLO-VHSXEESVSA-N
MW212.29 g/mol
LogP0.23
Rot. Bonds4

About 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-propoxyethanone

1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-propoxyethanone (PubChem CID 107938523) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-propoxyethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-propoxyethanone
PubChem CID107938523
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C11H20N2O2/c1-2-5-15-8-11(14)13-6-9-3-4-12-10(9)7-13/h9-10,12H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyIWPPSWQPDRPNLO-VHSXEESVSA-N
XLogP0.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-propoxyethanone with MolForge

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Related Compounds

1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)propan-1-one
CID 74881668
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methoxy-3-methylbutan-1-one
CID 103019534
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propan-1-one
CID 102679674
1-(2-propoxyacetyl)azetidine-3-carboxylic acid
CID 107938026
1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-propoxyethanone
CID 113412124
1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one
CID 178190719
2-ethoxy-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999570
1-(3-ethylpyrrolidin-1-yl)-2-propoxyethanone
CID 103747275
(3aR,7aR)-N-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxamide
CID 178199557
[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-cyclopropylmethanone
CID 70649001
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(2-methylphenyl)ethanone
CID 43603862
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-propoxyethanone;hydrochloride
CID 120994583

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-propoxyethanone?
The IUPAC name of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-propoxyethanone (CID 107938523) is 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-propoxyethanone.
What is the SMILES notation for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-propoxyethanone?
The canonical SMILES for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-propoxyethanone is CCCOCC(=O)N1C[C@@H]2CCN[C@@H]2C1.
What is the InChIKey of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-propoxyethanone?
The InChIKey is IWPPSWQPDRPNLO-VHSXEESVSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-2-5-15-8-11(14)13-6-9-3-4-12-10(9)7-13/h9-10,12H,2-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-propoxyethanone?
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-propoxyethanone has a molecular weight of 212.29 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-propoxyethanone is sourced from PubChem (CID 107938523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).