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

C8H16Cl2N2O — CID 119032040

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
SMILESCC(=O)N1C[C@H]2CNC[C@H]2C1.Cl.Cl
InChIInChI=1S/C8H14N2O.2ClH/c1-6(11)10-4-7-2-9-3-8(7)5-10;;/h7-9H,2-5H2,1H3;2*1H/t7-,8+;;
InChIKeyVDDDGEAUZBQQIV-QFHMQQKOSA-N
MW227.13 g/mol
LogP0.53
Rot. Bonds

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

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride (PubChem CID 119032040) has the molecular formula C8H16Cl2N2O and a molecular weight of 227.13 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
PubChem CID119032040
Molecular FormulaC8H16Cl2N2O
Molecular Weight227.13 g/mol
Exact Mass226.06
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
SMILESCC(=O)N1C[C@H]2CNC[C@H]2C1.Cl.Cl
InChIInChI=1S/C8H14N2O.2ClH/c1-6(11)10-4-7-2-9-3-8(7)5-10;;/h7-9H,2-5H2,1H3;2*1H/t7-,8+;;
InChIKeyVDDDGEAUZBQQIV-QFHMQQKOSA-N
XLogP0.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride (CID 119032040) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride is CC(=O)N1C[C@H]2CNC[C@H]2C1.Cl.Cl.
What is the InChIKey of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride?
The InChIKey is VDDDGEAUZBQQIV-QFHMQQKOSA-N. The full InChI is InChI=1S/C8H14N2O.2ClH/c1-6(11)10-4-7-2-9-3-8(7)5-10;;/h7-9H,2-5H2,1H3;2*1H/t7-,8+;;.
What are the key properties of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride has a molecular weight of 227.13 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119032040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).