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

C21H27F3N2O4 — CID 134346971

IUPAC[1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)C(OC(=O)C(F)(F)F)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C21H27F3N2O4/c1-20(2,3)30-18(27)17(29-19(28)21(22,23)24)26-12-15-10-25(11-16(15)13-26)9-14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3/t15-,16+,17?
InChIKeyQYFKTHSUHCKUCC-SJPCQFCGSA-N
MW428.45 g/mol
LogP2.82
Rot. Bonds5

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

[1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 134346971) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is [1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID134346971
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name[1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)C(OC(=O)C(F)(F)F)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C21H27F3N2O4/c1-20(2,3)30-18(27)17(29-19(28)21(22,23)24)26-12-15-10-25(11-16(15)13-26)9-14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3/t15-,16+,17?
InChIKeyQYFKTHSUHCKUCC-SJPCQFCGSA-N
XLogP2.82
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 134346971) is [1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2,2-trifluoroacetate is CC(C)(C)OC(=O)C(OC(=O)C(F)(F)F)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1.
What is the InChIKey of [1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is QYFKTHSUHCKUCC-SJPCQFCGSA-N. The full InChI is InChI=1S/C21H27F3N2O4/c1-20(2,3)30-18(27)17(29-19(28)21(22,23)24)26-12-15-10-25(11-16(15)13-26)9-14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3/t15-,16+,17?.
What are the key properties of [1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2,2-trifluoroacetate?
[1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 428.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134346971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).