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

C16H17F3N2O3 — CID 91905909

IUPAC(3aR,6aS)-5-(2-methoxyethyl)-2-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCOCCN1C(=O)[C@H]2CN(Cc3cc(F)c(F)cc3F)C[C@H]2C1=O
InChIInChI=1S/C16H17F3N2O3/c1-24-3-2-21-15(22)10-7-20(8-11(10)16(21)23)6-9-4-13(18)14(19)5-12(9)17/h4-5,10-11H,2-3,6-8H2,1H3/t10-,11+
InChIKeyIQMUQISUJUCHDX-PHIMTYICSA-N
MW342.32 g/mol
LogP1.17
Rot. Bonds5

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

(3aR,6aS)-5-(2-methoxyethyl)-2-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91905909) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is (3aR,6aS)-5-(2-methoxyethyl)-2-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(2-methoxyethyl)-2-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91905909
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name(3aR,6aS)-5-(2-methoxyethyl)-2-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCOCCN1C(=O)[C@H]2CN(Cc3cc(F)c(F)cc3F)C[C@H]2C1=O
InChIInChI=1S/C16H17F3N2O3/c1-24-3-2-21-15(22)10-7-20(8-11(10)16(21)23)6-9-4-13(18)14(19)5-12(9)17/h4-5,10-11H,2-3,6-8H2,1H3/t10-,11+
InChIKeyIQMUQISUJUCHDX-PHIMTYICSA-N
XLogP1.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 91905969
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CID 91915994
(3aR,6aS)-5-[(2,5-difluorophenyl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 110876241
(3aR,6aS)-2-phenethyl-5-[4-(trifluoromethyl)benzyl]tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91905968
(3aS,6aR)-2-benzyl-5-morpholin-4-yl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201577
(3aR,6aS)-2-benzyl-5-(2-morpholin-4-ylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201578
(3aS,6aR)-2-benzyl-5-[2-(dimethylamino)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201579
(3aS,6aR)-2-benzyl-5-(3-hydroxypropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201580
(3aS,6aR)-2-benzyl-5-(1-hydroxypropan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201581
(3aS,6aR)-2-benzyl-5-(1-hydroxybutan-2-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201582
(3aR,6aS)-2-benzyl-5-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201583
(3aR,6aS)-2-benzyl-5-butyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201620

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(2-methoxyethyl)-2-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-(2-methoxyethyl)-2-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91905909) is (3aR,6aS)-5-(2-methoxyethyl)-2-[(2,4,5-trifluorophenyl)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-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-(2-methoxyethyl)-2-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is COCCN1C(=O)[C@H]2CN(Cc3cc(F)c(F)cc3F)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-5-(2-methoxyethyl)-2-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is IQMUQISUJUCHDX-PHIMTYICSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-24-3-2-21-15(22)10-7-20(8-11(10)16(21)23)6-9-4-13(18)14(19)5-12(9)17/h4-5,10-11H,2-3,6-8H2,1H3/t10-,11+.
What are the key properties of (3aR,6aS)-5-(2-methoxyethyl)-2-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-5-(2-methoxyethyl)-2-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 342.32 g/mol, XLogP of 1.17, 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-[(2,4,5-trifluorophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91905909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).