2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methanone

C14H20N2O — CID 58201425

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methanone
SMILESO=C([C@@H]1CC2C=CC1C2)N1CC2CNCC2C1
InChIInChI=1S/C14H20N2O/c17-14(13-4-9-1-2-10(13)3-9)16-7-11-5-15-6-12(11)8-16/h1-2,9-13,15H,3-8H2/t9?,10?,11?,12?,13-/m1/s1
InChIKeySTUCJQVSSRDDLM-VYDKLHFJSA-N
MW232.33 g/mol
LogP0.88
Rot. Bonds1

About 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methanone

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methanone (PubChem CID 58201425) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methanone
PubChem CID58201425
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methanone
SMILESO=C([C@@H]1CC2C=CC1C2)N1CC2CNCC2C1
InChIInChI=1S/C14H20N2O/c17-14(13-4-9-1-2-10(13)3-9)16-7-11-5-15-6-12(11)8-16/h1-2,9-13,15H,3-8H2/t9?,10?,11?,12?,13-/m1/s1
InChIKeySTUCJQVSSRDDLM-VYDKLHFJSA-N
XLogP0.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 50.88
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-[(2R)-2-bicyclo[2.2.1]hept-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-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methanone (CID 58201425) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methanone.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methanone is O=C([C@@H]1CC2C=CC1C2)N1CC2CNCC2C1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methanone?
The InChIKey is STUCJQVSSRDDLM-VYDKLHFJSA-N. The full InChI is InChI=1S/C14H20N2O/c17-14(13-4-9-1-2-10(13)3-9)16-7-11-5-15-6-12(11)8-16/h1-2,9-13,15H,3-8H2/t9?,10?,11?,12?,13-/m1/s1.
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methanone has a molecular weight of 232.33 g/mol, XLogP of 0.88, 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-[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methanone is sourced from PubChem (CID 58201425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).