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

C16H18F2N2O3 — CID 91905900

IUPAC(3aS,6aR)-2-[(3,4-difluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCOCCN1C(=O)[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]2C1=O
InChIInChI=1S/C16H18F2N2O3/c1-23-5-4-20-15(21)11-8-19(9-12(11)16(20)22)7-10-2-3-13(17)14(18)6-10/h2-3,6,11-12H,4-5,7-9H2,1H3/t11-,12+
InChIKeyMGUTZBRDWGCCOA-TXEJJXNPSA-N
MW324.33 g/mol
LogP1.03
Rot. Bonds5

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

(3aS,6aR)-2-[(3,4-difluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91905900) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is (3aS,6aR)-2-[(3,4-difluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-2-[(3,4-difluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91905900
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name(3aS,6aR)-2-[(3,4-difluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCOCCN1C(=O)[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]2C1=O
InChIInChI=1S/C16H18F2N2O3/c1-23-5-4-20-15(21)11-8-19(9-12(11)16(20)22)7-10-2-3-13(17)14(18)6-10/h2-3,6,11-12H,4-5,7-9H2,1H3/t11-,12+
InChIKeyMGUTZBRDWGCCOA-TXEJJXNPSA-N
XLogP1.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-Fluorophenyl)methyl]-2-(2-phenylethyl)-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905969
(3aR,6aS)-5-(3-chloro-2-fluorobenzyl)-2-(2-methoxyethyl)tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
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 (3aS,6aR)-2-[(3,4-difluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-2-[(3,4-difluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91905900) is (3aS,6aR)-2-[(3,4-difluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-2-[(3,4-difluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-2-[(3,4-difluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is COCCN1C(=O)[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-2-[(3,4-difluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is MGUTZBRDWGCCOA-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H18F2N2O3/c1-23-5-4-20-15(21)11-8-19(9-12(11)16(20)22)7-10-2-3-13(17)14(18)6-10/h2-3,6,11-12H,4-5,7-9H2,1H3/t11-,12+.
What are the key properties of (3aS,6aR)-2-[(3,4-difluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-2-[(3,4-difluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 324.33 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(3,4-difluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91905900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).