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

C12H14F2N2O2 — CID 59268962

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(difluoromethyl)furan-3-yl]methanone
SMILESO=C(c1coc(C(F)F)c1)N1CC2CNCC2C1
InChIInChI=1S/C12H14F2N2O2/c13-11(14)10-1-7(6-18-10)12(17)16-4-8-2-15-3-9(8)5-16/h1,6,8-9,11,15H,2-5H2
InChIKeyIGABVYMPEANWLM-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.51
Rot. Bonds2

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

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(difluoromethyl)furan-3-yl]methanone (PubChem CID 59268962) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(difluoromethyl)furan-3-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(difluoromethyl)furan-3-yl]methanone
PubChem CID59268962
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(difluoromethyl)furan-3-yl]methanone
SMILESO=C(c1coc(C(F)F)c1)N1CC2CNCC2C1
InChIInChI=1S/C12H14F2N2O2/c13-11(14)10-1-7(6-18-10)12(17)16-4-8-2-15-3-9(8)5-16/h1,6,8-9,11,15H,2-5H2
InChIKeyIGABVYMPEANWLM-UHFFFAOYSA-N
XLogP1.51
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(difluoromethyl)furan-3-yl]methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(difluoromethyl)furan-3-yl]methanone (CID 59268962) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(difluoromethyl)furan-3-yl]methanone.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(difluoromethyl)furan-3-yl]methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(difluoromethyl)furan-3-yl]methanone is O=C(c1coc(C(F)F)c1)N1CC2CNCC2C1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(difluoromethyl)furan-3-yl]methanone?
The InChIKey is IGABVYMPEANWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c13-11(14)10-1-7(6-18-10)12(17)16-4-8-2-15-3-9(8)5-16/h1,6,8-9,11,15H,2-5H2.
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(difluoromethyl)furan-3-yl]methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(difluoromethyl)furan-3-yl]methanone has a molecular weight of 256.25 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(difluoromethyl)furan-3-yl]methanone is sourced from PubChem (CID 59268962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).