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

C17H22N2O2 — CID 129499498

IUPAC(3aR,4R,6aS)-5-benzyl-2-methyl-4-propan-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCC(C)[C@@H]1[C@@H]2C(=O)N(C)C(=O)[C@@H]2CN1Cc1ccccc1
InChIInChI=1S/C17H22N2O2/c1-11(2)15-14-13(16(20)18(3)17(14)21)10-19(15)9-12-7-5-4-6-8-12/h4-8,11,13-15H,9-10H2,1-3H3/t13-,14-,15-/m1/s1
InChIKeyQWCLAAFRKRIBOT-RBSFLKMASA-N
MW286.37 g/mol
LogP1.76
Rot. Bonds3

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

(3aR,4R,6aS)-5-benzyl-2-methyl-4-propan-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 129499498) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3aR,4R,6aS)-5-benzyl-2-methyl-4-propan-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,6aS)-5-benzyl-2-methyl-4-propan-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID129499498
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name(3aR,4R,6aS)-5-benzyl-2-methyl-4-propan-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCC(C)[C@@H]1[C@@H]2C(=O)N(C)C(=O)[C@@H]2CN1Cc1ccccc1
InChIInChI=1S/C17H22N2O2/c1-11(2)15-14-13(16(20)18(3)17(14)21)10-19(15)9-12-7-5-4-6-8-12/h4-8,11,13-15H,9-10H2,1-3H3/t13-,14-,15-/m1/s1
InChIKeyQWCLAAFRKRIBOT-RBSFLKMASA-N
XLogP1.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aR,6aS)-2-benzyl-5-phenyl-3-propan-2-yl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 15305455
(3aS,4R,6aS)-5-benzyl-2-methyl-4-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129497308
(1R,2S,5S,8S)-3-benzyl-10-methyl-5-phenyl-7-oxa-3,6,10-triazatricyclo[6.3.0.02,6]undecane-9,11-dione
CID 101052904
(1S)-1-[(2R,3R)-1-benzyl-3-phenylazetidin-2-yl]-2-methylpropan-1-amine
CID 101385103
1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile
CID 83851177
5-benzyl-4-methyl-3a,4,6,6a-tetrahydrofuro[3,4-c]pyrrole-1,3-dione
CID 83851212
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CID 86209046
(4S)-3,4-dibenzyl-1-[2,6-di(propan-2-yl)phenyl]imidazolidine
CID 102432198
(2R,3R)-1-benzyl-2-(chloromethyl)-3-phenylazetidine
CID 101250941
(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
CID 98056412
2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one
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CID 174765027

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-5-benzyl-2-methyl-4-propan-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aR,4R,6aS)-5-benzyl-2-methyl-4-propan-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 129499498) is (3aR,4R,6aS)-5-benzyl-2-methyl-4-propan-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aR,4R,6aS)-5-benzyl-2-methyl-4-propan-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aR,4R,6aS)-5-benzyl-2-methyl-4-propan-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is CC(C)[C@@H]1[C@@H]2C(=O)N(C)C(=O)[C@@H]2CN1Cc1ccccc1.
What is the InChIKey of (3aR,4R,6aS)-5-benzyl-2-methyl-4-propan-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is QWCLAAFRKRIBOT-RBSFLKMASA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11(2)15-14-13(16(20)18(3)17(14)21)10-19(15)9-12-7-5-4-6-8-12/h4-8,11,13-15H,9-10H2,1-3H3/t13-,14-,15-/m1/s1.
What are the key properties of (3aR,4R,6aS)-5-benzyl-2-methyl-4-propan-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aR,4R,6aS)-5-benzyl-2-methyl-4-propan-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 286.37 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-5-benzyl-2-methyl-4-propan-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 129499498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).