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

C10H18N2O2 — CID 97031342

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C10H18N2O2/c1-2-14-7-10(13)12-5-8-3-11-4-9(8)6-12/h8-9,11H,2-7H2,1H3/t8-,9+
InChIKeyGONMKWWWCIQXMJ-DTORHVGOSA-N
MW198.27 g/mol
LogP-0.30
Rot. Bonds3

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

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone (PubChem CID 97031342) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
PubChem CID97031342
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C10H18N2O2/c1-2-14-7-10(13)12-5-8-3-11-4-9(8)6-12/h8-9,11H,2-7H2,1H3/t8-,9+
InChIKeyGONMKWWWCIQXMJ-DTORHVGOSA-N
XLogP-0.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone?
The IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone (CID 97031342) is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone is CCOCC(=O)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone?
The InChIKey is GONMKWWWCIQXMJ-DTORHVGOSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-2-14-7-10(13)12-5-8-3-11-4-9(8)6-12/h8-9,11H,2-7H2,1H3/t8-,9+.
What are the key properties of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone?
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone has a molecular weight of 198.27 g/mol, XLogP of -0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone is sourced from PubChem (CID 97031342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).