(3aS,6aR)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C19H22N2O3 — CID 74233411

IUPAC(3aS,6aR)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCN1C(=O)[C@H]2CN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2C1=O
InChIInChI=1S/C19H22N2O3/c1-19(2,24)9-8-13-4-6-14(7-5-13)10-21-11-15-16(12-21)18(23)20(3)17(15)22/h4-7,15-16,24H,10-12H2,1-3H3/t15-,16+
InChIKeyZJWFDSHMWNCNDZ-IYBDPMFKSA-N
MW326.40 g/mol
LogP0.86
Rot. Bonds2

About (3aS,6aR)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

(3aS,6aR)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 74233411) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3aS,6aR)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID74233411
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name(3aS,6aR)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCN1C(=O)[C@H]2CN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2C1=O
InChIInChI=1S/C19H22N2O3/c1-19(2,24)9-8-13-4-6-14(7-5-13)10-21-11-15-16(12-21)18(23)20(3)17(15)22/h4-7,15-16,24H,10-12H2,1-3H3/t15-,16+
InChIKeyZJWFDSHMWNCNDZ-IYBDPMFKSA-N
XLogP0.86
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,6aR)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 74233411) is (3aS,6aR)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,6aR)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,6aR)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is CN1C(=O)[C@H]2CN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is ZJWFDSHMWNCNDZ-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-19(2,24)9-8-13-4-6-14(7-5-13)10-21-11-15-16(12-21)18(23)20(3)17(15)22/h4-7,15-16,24H,10-12H2,1-3H3/t15-,16+.
What are the key properties of (3aS,6aR)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aS,6aR)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 326.40 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 74233411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).