[2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl] 2,2,2-trifluoroacetate

C17H19F3N2O3 — CID 134346964

IUPAC[2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CN1C[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1)OC(=O)C(F)(F)F
InChIInChI=1S/C17H19F3N2O3/c18-17(19,20)16(24)25-15(23)11-22-9-13-7-21(8-14(13)10-22)6-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2/t13-,14+
InChIKeyLVGRXVCOJCWGPT-OKILXGFUSA-N
MW356.34 g/mol
LogP1.68
Rot. Bonds4

About [2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl] 2,2,2-trifluoroacetate

[2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 134346964) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is [2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl] 2,2,2-trifluoroacetate
PubChem CID134346964
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name[2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CN1C[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1)OC(=O)C(F)(F)F
InChIInChI=1S/C17H19F3N2O3/c18-17(19,20)16(24)25-15(23)11-22-9-13-7-21(8-14(13)10-22)6-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2/t13-,14+
InChIKeyLVGRXVCOJCWGPT-OKILXGFUSA-N
XLogP1.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl] 2,2,2-trifluoroacetate (CID 134346964) is [2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl] 2,2,2-trifluoroacetate is O=C(CN1C[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is LVGRXVCOJCWGPT-OKILXGFUSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c18-17(19,20)16(24)25-15(23)11-22-9-13-7-21(8-14(13)10-22)6-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2/t13-,14+.
What are the key properties of [2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl] 2,2,2-trifluoroacetate?
[2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 356.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134346964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).