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

C18H22N2O3 — CID 126422720

IUPAC(3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N1C[C@H]1CCCO1
InChIInChI=1S/C18H22N2O3/c21-17-15-11-19(9-13-5-2-1-3-6-13)12-16(15)18(22)20(17)10-14-7-4-8-23-14/h1-3,5-6,14-16H,4,7-12H2/t14-,15-,16+/m1/s1
InChIKeyYXVKLNBRSDRYBB-OAGGEKHMSA-N
MW314.38 g/mol
LogP1.28
Rot. Bonds4

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

(3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 126422720) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID126422720
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N1C[C@H]1CCCO1
InChIInChI=1S/C18H22N2O3/c21-17-15-11-19(9-13-5-2-1-3-6-13)12-16(15)18(22)20(17)10-14-7-4-8-23-14/h1-3,5-6,14-16H,4,7-12H2/t14-,15-,16+/m1/s1
InChIKeyYXVKLNBRSDRYBB-OAGGEKHMSA-N
XLogP1.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.28
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

(3aS,6aR)-2-benzyl-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916070
(3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7127018
(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
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
(3aS,6aR)-5-benzyl-2,3,3a,6a-tetrahydrofuro[2,3-c]pyrrole-4,6-dione
CID 139215242
3-benzyl-1-(oxolan-2-ylmethyl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
CID 4969785
(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 32884847
(5S)-5-(1-benzylpiperidin-4-yl)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 42340144
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
(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one
CID 10036798
3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid
CID 178187612
6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione
CID 714785

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 126422720) is (3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1[C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N1C[C@H]1CCCO1.
What is the InChIKey of (3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is YXVKLNBRSDRYBB-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H22N2O3/c21-17-15-11-19(9-13-5-2-1-3-6-13)12-16(15)18(22)20(17)10-14-7-4-8-23-14/h1-3,5-6,14-16H,4,7-12H2/t14-,15-,16+/m1/s1.
What are the key properties of (3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 314.38 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 126422720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).