2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1-bicyclo[2.2.2]oct-2-enyl)methanone

C15H22N2O — CID 140563480

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1-bicyclo[2.2.2]oct-2-enyl)methanone
SMILESO=C(N1CC2CNCC2C1)C12C=CC(CC1)CC2
InChIInChI=1S/C15H22N2O/c18-14(15-4-1-11(2-5-15)3-6-15)17-9-12-7-16-8-13(12)10-17/h1,4,11-13,16H,2-3,5-10H2
InChIKeySZIGCIWCOPLFNE-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.41
Rot. Bonds1

About 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1-bicyclo[2.2.2]oct-2-enyl)methanone

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1-bicyclo[2.2.2]oct-2-enyl)methanone (PubChem CID 140563480) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1-bicyclo[2.2.2]oct-2-enyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1-bicyclo[2.2.2]oct-2-enyl)methanone
PubChem CID140563480
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1-bicyclo[2.2.2]oct-2-enyl)methanone
SMILESO=C(N1CC2CNCC2C1)C12C=CC(CC1)CC2
InChIInChI=1S/C15H22N2O/c18-14(15-4-1-11(2-5-15)3-6-15)17-9-12-7-16-8-13(12)10-17/h1,4,11-13,16H,2-3,5-10H2
InChIKeySZIGCIWCOPLFNE-UHFFFAOYSA-N
XLogP1.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1-bicyclo[2.2.2]oct-2-enyl)methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1-bicyclo[2.2.2]oct-2-enyl)methanone (CID 140563480) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1-bicyclo[2.2.2]oct-2-enyl)methanone.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1-bicyclo[2.2.2]oct-2-enyl)methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1-bicyclo[2.2.2]oct-2-enyl)methanone is O=C(N1CC2CNCC2C1)C12C=CC(CC1)CC2.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1-bicyclo[2.2.2]oct-2-enyl)methanone?
The InChIKey is SZIGCIWCOPLFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c18-14(15-4-1-11(2-5-15)3-6-15)17-9-12-7-16-8-13(12)10-17/h1,4,11-13,16H,2-3,5-10H2.
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1-bicyclo[2.2.2]oct-2-enyl)methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1-bicyclo[2.2.2]oct-2-enyl)methanone has a molecular weight of 246.35 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1-bicyclo[2.2.2]oct-2-enyl)methanone is sourced from PubChem (CID 140563480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).