methyl 4-[2-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(trifluoromethyl)phenyl]benzoate

C23H23F3N2O3 — CID 118551006

IUPACmethyl 4-[2-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2N2C[C@H]3CN(C(C)=O)C[C@H]3C2)cc1
InChIInChI=1S/C23H23F3N2O3/c1-14(29)27-10-17-12-28(13-18(17)11-27)21-8-7-19(23(24,25)26)9-20(21)15-3-5-16(6-4-15)22(30)31-2/h3-9,17-18H,10-13H2,1-2H3/t17-,18+
InChIKeyUVEVTYKBFLNLRE-HDICACEKSA-N
MW432.44 g/mol
LogP4.07
Rot. Bonds3

About methyl 4-[2-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(trifluoromethyl)phenyl]benzoate

methyl 4-[2-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(trifluoromethyl)phenyl]benzoate (PubChem CID 118551006) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is methyl 4-[2-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(trifluoromethyl)phenyl]benzoate
PubChem CID118551006
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Namemethyl 4-[2-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2N2C[C@H]3CN(C(C)=O)C[C@H]3C2)cc1
InChIInChI=1S/C23H23F3N2O3/c1-14(29)27-10-17-12-28(13-18(17)11-27)21-8-7-19(23(24,25)26)9-20(21)15-3-5-16(6-4-15)22(30)31-2/h3-9,17-18H,10-13H2,1-2H3/t17-,18+
InChIKeyUVEVTYKBFLNLRE-HDICACEKSA-N
XLogP4.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(trifluoromethyl)phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 4-[2-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(trifluoromethyl)phenyl]benzoate (CID 118551006) is methyl 4-[2-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[2-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(trifluoromethyl)phenyl]benzoate is COC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2N2C[C@H]3CN(C(C)=O)C[C@H]3C2)cc1.
What is the InChIKey of methyl 4-[2-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(trifluoromethyl)phenyl]benzoate?
The InChIKey is UVEVTYKBFLNLRE-HDICACEKSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-14(29)27-10-17-12-28(13-18(17)11-27)21-8-7-19(23(24,25)26)9-20(21)15-3-5-16(6-4-15)22(30)31-2/h3-9,17-18H,10-13H2,1-2H3/t17-,18+.
What are the key properties of methyl 4-[2-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(trifluoromethyl)phenyl]benzoate?
methyl 4-[2-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(trifluoromethyl)phenyl]benzoate has a molecular weight of 432.44 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3aR,6aS)-5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 118551006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).