(3aR,6aS)-2-benzyl-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C18H20N4O3 — CID 98573688

IUPAC(3aR,6aS)-2-benzyl-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCc1nnc(CN2C(=O)[C@H]3CN(Cc4ccccc4)C[C@H]3C2=O)o1
InChIInChI=1S/C18H20N4O3/c1-2-15-19-20-16(25-15)11-22-17(23)13-9-21(10-14(13)18(22)24)8-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14+
InChIKeyXXOSTOSPMRWMRI-OKILXGFUSA-N
MW340.38 g/mol
LogP1.25
Rot. Bonds5

About (3aR,6aS)-2-benzyl-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-2-benzyl-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 98573688) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (3aR,6aS)-2-benzyl-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-2-benzyl-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID98573688
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(3aR,6aS)-2-benzyl-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCc1nnc(CN2C(=O)[C@H]3CN(Cc4ccccc4)C[C@H]3C2=O)o1
InChIInChI=1S/C18H20N4O3/c1-2-15-19-20-16(25-15)11-22-17(23)13-9-21(10-14(13)18(22)24)8-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14+
InChIKeyXXOSTOSPMRWMRI-OKILXGFUSA-N
XLogP1.25
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 126422720
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5-benzyl-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 163349344

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-benzyl-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-2-benzyl-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 98573688) is (3aR,6aS)-2-benzyl-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-2-benzyl-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-2-benzyl-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is CCc1nnc(CN2C(=O)[C@H]3CN(Cc4ccccc4)C[C@H]3C2=O)o1.
What is the InChIKey of (3aR,6aS)-2-benzyl-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is XXOSTOSPMRWMRI-OKILXGFUSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-2-15-19-20-16(25-15)11-22-17(23)13-9-21(10-14(13)18(22)24)8-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14+.
What are the key properties of (3aR,6aS)-2-benzyl-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-2-benzyl-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 340.38 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-benzyl-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 98573688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).