2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,2,2-trifluoroethyl)acetamide

C12H20F3N3O — CID 66207403

IUPAC2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCC1C2CNCC2CN1CC(=O)NCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-2-10-9-4-16-3-8(9)5-18(10)6-11(19)17-7-12(13,14)15/h8-10,16H,2-7H2,1H3,(H,17,19)
InChIKeyBBKHTMPJTFTJSX-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.59
Rot. Bonds4

About 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 66207403) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID66207403
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCC1C2CNCC2CN1CC(=O)NCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-2-10-9-4-16-3-8(9)5-18(10)6-11(19)17-7-12(13,14)15/h8-10,16H,2-7H2,1H3,(H,17,19)
InChIKeyBBKHTMPJTFTJSX-UHFFFAOYSA-N
XLogP0.59
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 66207403) is 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,2,2-trifluoroethyl)acetamide is CCC1C2CNCC2CN1CC(=O)NCC(F)(F)F.
What is the InChIKey of 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is BBKHTMPJTFTJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-2-10-9-4-16-3-8(9)5-18(10)6-11(19)17-7-12(13,14)15/h8-10,16H,2-7H2,1H3,(H,17,19).
What are the key properties of 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 279.31 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 66207403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).