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

C14H20N4O3 — CID 77091416

IUPAC(3aS,6aR)-5-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCOCCn1ccnc1CN1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C14H20N4O3/c1-16-13(19)10-7-17(8-11(10)14(16)20)9-12-15-3-4-18(12)5-6-21-2/h3-4,10-11H,5-9H2,1-2H3/t10-,11+
InChIKeyZAFLLVCWMVETKS-PHIMTYICSA-N
MW292.34 g/mol
LogP-0.42
Rot. Bonds5

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

(3aS,6aR)-5-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 77091416) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is (3aS,6aR)-5-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID77091416
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name(3aS,6aR)-5-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCOCCn1ccnc1CN1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C14H20N4O3/c1-16-13(19)10-7-17(8-11(10)14(16)20)9-12-15-3-4-18(12)5-6-21-2/h3-4,10-11H,5-9H2,1-2H3/t10-,11+
InChIKeyZAFLLVCWMVETKS-PHIMTYICSA-N
XLogP-0.42
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,6aR)-5-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 77091416) is (3aS,6aR)-5-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,6aR)-5-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,6aR)-5-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is COCCn1ccnc1CN1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is ZAFLLVCWMVETKS-PHIMTYICSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-16-13(19)10-7-17(8-11(10)14(16)20)9-12-15-3-4-18(12)5-6-21-2/h3-4,10-11H,5-9H2,1-2H3/t10-,11+.
What are the key properties of (3aS,6aR)-5-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aS,6aR)-5-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 292.34 g/mol, XLogP of -0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 77091416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).