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

C12H20N2O2 — CID 120660110

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone
SMILESCCOC1CC1C(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H20N2O2/c1-2-16-11-3-10(11)12(15)14-6-8-4-13-5-9(8)7-14/h8-11,13H,2-7H2,1H3/t8-,9+,10?,11?
InChIKeyKJMYXOBMUIGTKN-IXBNRNDTSA-N
MW224.30 g/mol
LogP0.09
Rot. Bonds3

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

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone (PubChem CID 120660110) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone
PubChem CID120660110
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone
SMILESCCOC1CC1C(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H20N2O2/c1-2-16-11-3-10(11)12(15)14-6-8-4-13-5-9(8)7-14/h8-11,13H,2-7H2,1H3/t8-,9+,10?,11?
InChIKeyKJMYXOBMUIGTKN-IXBNRNDTSA-N
XLogP0.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone (CID 120660110) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone is CCOC1CC1C(=O)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone?
The InChIKey is KJMYXOBMUIGTKN-IXBNRNDTSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-2-16-11-3-10(11)12(15)14-6-8-4-13-5-9(8)7-14/h8-11,13H,2-7H2,1H3/t8-,9+,10?,11?.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone has a molecular weight of 224.30 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxycyclopropyl)methanone is sourced from PubChem (CID 120660110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).