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

C11H20N2O2 — CID 62588796

IUPAC1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-ethoxypropan-1-one
SMILESCCOCCC(=O)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C11H20N2O2/c1-2-15-6-4-11(14)13-7-9-3-5-12-10(9)8-13/h9-10,12H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyISSOGDWEGBTVTA-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]-3-ethoxypropan-1-one

1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-ethoxypropan-1-one (PubChem CID 62588796) 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]-3-ethoxypropan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-ethoxypropan-1-one
PubChem CID62588796
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]-3-ethoxypropan-1-one
SMILESCCOCCC(=O)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C11H20N2O2/c1-2-15-6-4-11(14)13-7-9-3-5-12-10(9)8-13/h9-10,12H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyISSOGDWEGBTVTA-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]-3-ethoxypropan-1-one with MolForge

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Related Compounds

CID 71993938
CID 71993938
CID 72919188
CID 72919188
CID 103206356
CID 103206356
CID 103209322
CID 103209322
CID 103209332
CID 103209332
CID 103209593
CID 103209593
CID 103209594
CID 103209594
CID 103209597
CID 103209597
CID 103209598
CID 103209598
CID 103209601
CID 103209601
CID 103209602
CID 103209602
CID 113788038
CID 113788038

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]-3-ethoxypropan-1-one?
The IUPAC name of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-ethoxypropan-1-one (CID 62588796) is 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-ethoxypropan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-ethoxypropan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-ethoxypropan-1-one is CCOCCC(=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]-3-ethoxypropan-1-one?
The InChIKey is ISSOGDWEGBTVTA-VHSXEESVSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-2-15-6-4-11(14)13-7-9-3-5-12-10(9)8-13/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]-3-ethoxypropan-1-one?
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-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-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-ethoxypropan-1-one is sourced from PubChem (CID 62588796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).