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

C11H20N2O2 — CID 76946989

IUPAC1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-ethoxypropan-1-one
SMILESCCOCCC(=O)N1CCC2CNCC21
InChIInChI=1S/C11H20N2O2/c1-2-15-6-4-11(14)13-5-3-9-7-12-8-10(9)13/h9-10,12H,2-8H2,1H3
InChIKeySKDWMSJDBGAUNQ-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.23
Rot. Bonds4

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

1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-ethoxypropan-1-one (PubChem CID 76946989) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-ethoxypropan-1-one.

Molecular Properties

Compound Name1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-ethoxypropan-1-one
PubChem CID76946989
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-ethoxypropan-1-one
SMILESCCOCCC(=O)N1CCC2CNCC21
InChIInChI=1S/C11H20N2O2/c1-2-15-6-4-11(14)13-5-3-9-7-12-8-10(9)13/h9-10,12H,2-8H2,1H3
InChIKeySKDWMSJDBGAUNQ-UHFFFAOYSA-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'}

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Related Compounds

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-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propoxyethanone
CID 107940234
1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)hexan-1-one
CID 102679446
(3aS,6aS)-N,N-diethyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 79161578
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one
CID 62367113
(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 43596676
tert-butyl (6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68748334
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(triazol-1-yl)propan-1-one
CID 43594543
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone
CID 83138227
3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one
CID 79546527
N-ethyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 102680559

Frequently Asked Questions

What is the IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-ethoxypropan-1-one?
The IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-ethoxypropan-1-one (CID 76946989) is 1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-ethoxypropan-1-one.
What is the SMILES notation for 1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-ethoxypropan-1-one?
The canonical SMILES for 1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-ethoxypropan-1-one is CCOCCC(=O)N1CCC2CNCC21.
What is the InChIKey of 1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-ethoxypropan-1-one?
The InChIKey is SKDWMSJDBGAUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-2-15-6-4-11(14)13-5-3-9-7-12-8-10(9)13/h9-10,12H,2-8H2,1H3.
What are the key properties of 1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-ethoxypropan-1-one?
1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-ethoxypropan-1-one 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-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-ethoxypropan-1-one is sourced from PubChem (CID 76946989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).