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

C13H21F3N2O2 — CID 103209598

IUPAC1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCCC1C2CNCC2CN1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C13H21F3N2O2/c1-2-11-10-6-17-5-9(10)7-18(11)12(19)3-4-20-8-13(14,15)16/h9-11,17H,2-8H2,1H3
InChIKeyIRIPSSCLXNAPLE-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.41
Rot. Bonds5

About 1-(4-ethyl-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-ethyl-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 103209598) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 1-(4-ethyl-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-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103209598
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Name1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCCC1C2CNCC2CN1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C13H21F3N2O2/c1-2-11-10-6-17-5-9(10)7-18(11)12(19)3-4-20-8-13(14,15)16/h9-11,17H,2-8H2,1H3
InChIKeyIRIPSSCLXNAPLE-UHFFFAOYSA-N
XLogP1.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.41
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-ethyl-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-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103209598) is 1-(4-ethyl-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-ethyl-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-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is CCC1C2CNCC2CN1C(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-(4-ethyl-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 IRIPSSCLXNAPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2/c1-2-11-10-6-17-5-9(10)7-18(11)12(19)3-4-20-8-13(14,15)16/h9-11,17H,2-8H2,1H3.
What are the key properties of 1-(4-ethyl-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-ethyl-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 294.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-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 103209598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).