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

C11H18F2N2O2 — CID 103209322

IUPAC1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2,2-difluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)F)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C11H18F2N2O2/c12-10(13)7-17-4-2-11(16)15-3-1-8-5-14-6-9(8)15/h8-10,14H,1-7H2/t8-,9+/m0/s1
InChIKeyJHLBLAXSJPSKSY-DTWKUNHWSA-N
MW248.27 g/mol
LogP0.48
Rot. Bonds5

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

1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2,2-difluoroethoxy)propan-1-one (PubChem CID 103209322) has the molecular formula C11H18F2N2O2 and a molecular weight of 248.27 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2,2-difluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2,2-difluoroethoxy)propan-1-one
PubChem CID103209322
Molecular FormulaC11H18F2N2O2
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2,2-difluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)F)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C11H18F2N2O2/c12-10(13)7-17-4-2-11(16)15-3-1-8-5-14-6-9(8)15/h8-10,14H,1-7H2/t8-,9+/m0/s1
InChIKeyJHLBLAXSJPSKSY-DTWKUNHWSA-N
XLogP0.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2,2-difluoroethoxy)propan-1-one?
The IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2,2-difluoroethoxy)propan-1-one (CID 103209322) is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2,2-difluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2,2-difluoroethoxy)propan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2,2-difluoroethoxy)propan-1-one is O=C(CCOCC(F)F)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2,2-difluoroethoxy)propan-1-one?
The InChIKey is JHLBLAXSJPSKSY-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H18F2N2O2/c12-10(13)7-17-4-2-11(16)15-3-1-8-5-14-6-9(8)15/h8-10,14H,1-7H2/t8-,9+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2,2-difluoroethoxy)propan-1-one?
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2,2-difluoroethoxy)propan-1-one has a molecular weight of 248.27 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2,2-difluoroethoxy)propan-1-one is sourced from PubChem (CID 103209322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).