(3aR,6aS)-5-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C17H19F3N2O3 — CID 91905899

IUPAC(3aR,6aS)-5-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCOCCN1C(=O)[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]2C1=O
InChIInChI=1S/C17H19F3N2O3/c1-25-6-5-22-15(23)13-9-21(10-14(13)16(22)24)8-11-3-2-4-12(7-11)17(18,19)20/h2-4,7,13-14H,5-6,8-10H2,1H3/t13-,14+
InChIKeyCTSHVUALFCLPCZ-OKILXGFUSA-N
MW356.34 g/mol
LogP1.77
Rot. Bonds5

About (3aR,6aS)-5-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-5-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91905899) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is (3aR,6aS)-5-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91905899
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name(3aR,6aS)-5-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCOCCN1C(=O)[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]2C1=O
InChIInChI=1S/C17H19F3N2O3/c1-25-6-5-22-15(23)13-9-21(10-14(13)16(22)24)8-11-3-2-4-12(7-11)17(18,19)20/h2-4,7,13-14H,5-6,8-10H2,1H3/t13-,14+
InChIKeyCTSHVUALFCLPCZ-OKILXGFUSA-N
XLogP1.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91905899) is (3aR,6aS)-5-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is COCCN1C(=O)[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-5-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is CTSHVUALFCLPCZ-OKILXGFUSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-25-6-5-22-15(23)13-9-21(10-14(13)16(22)24)8-11-3-2-4-12(7-11)17(18,19)20/h2-4,7,13-14H,5-6,8-10H2,1H3/t13-,14+.
What are the key properties of (3aR,6aS)-5-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-5-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 356.34 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91905899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).