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

C20H25N3O3 — CID 91906028

IUPAC(3aR,6aS)-2-benzyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1CCCN1CCCN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C20H25N3O3/c24-18-8-4-9-22(18)10-5-11-23-19(25)16-13-21(14-17(16)20(23)26)12-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2/t16-,17+
InChIKeyKZPIXOJFNSLLJF-CALCHBBNSA-N
MW355.44 g/mol
LogP1.12
Rot. Bonds6

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

(3aR,6aS)-2-benzyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91906028) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3aR,6aS)-2-benzyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-2-benzyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91906028
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(3aR,6aS)-2-benzyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1CCCN1CCCN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O
InChIInChI=1S/C20H25N3O3/c24-18-8-4-9-22(18)10-5-11-23-19(25)16-13-21(14-17(16)20(23)26)12-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2/t16-,17+
InChIKeyKZPIXOJFNSLLJF-CALCHBBNSA-N
XLogP1.12
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.12
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

1-[2-[4-(2-benzyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-4-yl)phenyl]ethyl]pyrrolidin-2-one
CID 44454720
7-Benzyl-2-methyl-2,7-diazaspiro[4.4]nonane-1,3,8-trione
CID 2868934
4-Benzyl-10-cyclohexylidene-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2962986
N-benzyl-N-butyl-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanamide
CID 4608154
1-(1-Phenyl-4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione
CID 15014566
(3aR,7R,7aS)-2-benzyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 127050628
(3aR,6S,7R,7aS)-2-benzyl-6-methyl-7-(pyrrolidine-1-carbonyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 127050629
2-benzyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2836808
Pyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione, tetrahydro-2-(phenylmethyl)-, (3aR,6aS)-rel-
CID 67147666
5-[(2-Fluorophenyl)methyl]-2-(2-phenylethyl)-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905969
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-benzyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-2-benzyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91906028) is (3aR,6aS)-2-benzyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-2-benzyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-2-benzyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1CCCN1CCCN1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-2-benzyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is KZPIXOJFNSLLJF-CALCHBBNSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-18-8-4-9-22(18)10-5-11-23-19(25)16-13-21(14-17(16)20(23)26)12-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2/t16-,17+.
What are the key properties of (3aR,6aS)-2-benzyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-2-benzyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 355.44 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-benzyl-5-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91906028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).