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

C12H19F3N2O2 — CID 103209594

IUPAC1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC1C2CNCC2CN1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H19F3N2O2/c1-8-10-5-16-4-9(10)6-17(8)11(18)2-3-19-7-12(13,14)15/h8-10,16H,2-7H2,1H3
InChIKeyNWBIIJIITKZOPD-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.02
Rot. Bonds4

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

1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103209594) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103209594
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Name1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC1C2CNCC2CN1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H19F3N2O2/c1-8-10-5-16-4-9(10)6-17(8)11(18)2-3-19-7-12(13,14)15/h8-10,16H,2-7H2,1H3
InChIKeyNWBIIJIITKZOPD-UHFFFAOYSA-N
XLogP1.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.02
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-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103209594) is 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is CC1C2CNCC2CN1C(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is NWBIIJIITKZOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c1-8-10-5-16-4-9(10)6-17(8)11(18)2-3-19-7-12(13,14)15/h8-10,16H,2-7H2,1H3.
What are the key properties of 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 280.29 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103209594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).