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

C15H22N2O — CID 58201411

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]methanone
SMILESO=C(C1C[C@H]2C=C[C@@H]1CC2)N1CC2CNCC2C1
InChIInChI=1S/C15H22N2O/c18-15(14-5-10-1-3-11(14)4-2-10)17-8-12-6-16-7-13(12)9-17/h1,3,10-14,16H,2,4-9H2/t10-,11+,12?,13?,14?/m0/s1
InChIKeyWYRNKYIOZVPWTO-OHGHAHBXSA-N
MW246.35 g/mol
LogP1.27
Rot. Bonds1

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

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]methanone (PubChem CID 58201411) 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-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]methanone
PubChem CID58201411
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-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]methanone
SMILESO=C(C1C[C@H]2C=C[C@@H]1CC2)N1CC2CNCC2C1
InChIInChI=1S/C15H22N2O/c18-15(14-5-10-1-3-11(14)4-2-10)17-8-12-6-16-7-13(12)9-17/h1,3,10-14,16H,2,4-9H2/t10-,11+,12?,13?,14?/m0/s1
InChIKeyWYRNKYIOZVPWTO-OHGHAHBXSA-N
XLogP1.27
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 ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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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-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]methanone (CID 58201411) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]methanone.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]methanone is O=C(C1C[C@H]2C=C[C@@H]1CC2)N1CC2CNCC2C1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]methanone?
The InChIKey is WYRNKYIOZVPWTO-OHGHAHBXSA-N. The full InChI is InChI=1S/C15H22N2O/c18-15(14-5-10-1-3-11(14)4-2-10)17-8-12-6-16-7-13(12)9-17/h1,3,10-14,16H,2,4-9H2/t10-,11+,12?,13?,14?/m0/s1.
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]methanone has a molecular weight of 246.35 g/mol, XLogP of 1.27, 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-[(1S,4S)-2-bicyclo[2.2.2]oct-5-enyl]methanone is sourced from PubChem (CID 58201411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).