1-[(3aR,6aR)-5-methanidyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-5-ium-1-yl]ethanone

C9H16N2O — CID 59704415

IUPAC1-[(3aR,6aR)-5-methanidyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-5-ium-1-yl]ethanone
SMILES[CH2-][NH+]1C[C@H]2CCN(C(C)=O)[C@H]2C1
InChIInChI=1S/C9H16N2O/c1-7(12)11-4-3-8-5-10(2)6-9(8)11/h8-10H,2-6H2,1H3/t8-,9+/m1/s1
InChIKeyLUNTZAGYMDCFLV-BDAKNGLRSA-N
MW168.24 g/mol
LogP-1.09
Rot. Bonds

About 1-[(3aR,6aR)-5-methanidyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-5-ium-1-yl]ethanone

1-[(3aR,6aR)-5-methanidyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-5-ium-1-yl]ethanone (PubChem CID 59704415) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-[(3aR,6aR)-5-methanidyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-5-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,6aR)-5-methanidyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-5-ium-1-yl]ethanone
PubChem CID59704415
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-[(3aR,6aR)-5-methanidyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-5-ium-1-yl]ethanone
SMILES[CH2-][NH+]1C[C@H]2CCN(C(C)=O)[C@H]2C1
InChIInChI=1S/C9H16N2O/c1-7(12)11-4-3-8-5-10(2)6-9(8)11/h8-10H,2-6H2,1H3/t8-,9+/m1/s1
InChIKeyLUNTZAGYMDCFLV-BDAKNGLRSA-N
XLogP-1.09
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-5-methanidyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-5-ium-1-yl]ethanone?
The IUPAC name of 1-[(3aR,6aR)-5-methanidyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-5-ium-1-yl]ethanone (CID 59704415) is 1-[(3aR,6aR)-5-methanidyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-5-ium-1-yl]ethanone.
What is the SMILES notation for 1-[(3aR,6aR)-5-methanidyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-5-ium-1-yl]ethanone?
The canonical SMILES for 1-[(3aR,6aR)-5-methanidyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-5-ium-1-yl]ethanone is [CH2-][NH+]1C[C@H]2CCN(C(C)=O)[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aR)-5-methanidyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-5-ium-1-yl]ethanone?
The InChIKey is LUNTZAGYMDCFLV-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7(12)11-4-3-8-5-10(2)6-9(8)11/h8-10H,2-6H2,1H3/t8-,9+/m1/s1.
What are the key properties of 1-[(3aR,6aR)-5-methanidyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-5-ium-1-yl]ethanone?
1-[(3aR,6aR)-5-methanidyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-5-ium-1-yl]ethanone has a molecular weight of 168.24 g/mol, XLogP of -1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-5-methanidyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-5-ium-1-yl]ethanone is sourced from PubChem (CID 59704415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).