(7R,8aS)-2-[(2-chlorophenyl)methyl]-7-hydroxy-1'-(3-methylbutyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

C21H28ClN3O3 — CID 100613483

About (7R,8aS)-2-[(2-chlorophenyl)methyl]-7-hydroxy-1'-(3-methylbutyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

(7R,8aS)-2-[(2-chlorophenyl)methyl]-7-hydroxy-1'-(3-methylbutyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 100613483) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is (7R,8aS)-2-[(2-chlorophenyl)methyl]-7-hydroxy-1'-(3-methylbutyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

Molecular Properties

• Compound Name: (7R,8aS)-2-[(2-chlorophenyl)methyl]-7-hydroxy-1'-(3-methylbutyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
• PubChem CID: 100613483
• Molecular Formula: C21H28ClN3O3
• Molecular Weight: 405.93 g/mol
• Exact Mass: 405.18
• IUPAC Name: (7R,8aS)-2-[(2-chlorophenyl)methyl]-7-hydroxy-1'-(3-methylbutyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
• SMILES: CC(C)CCN1CC2(C1)C(=O)N(Cc1ccccc1Cl)C(=O)[C@@H]1C[C@@H](O)CN12
• InChI: InChI=1S/C21H28ClN3O3/c1-14(2)7-8-23-12-21(13-23)20(28)24(10-15-5-3-4-6-17(15)22)19(27)18-9-16(26)11-25(18)21/h3-6,14,16,18,26H,7-13H2,1-2H3/t16-,18+/m1/s1
• InChIKey: RTSNNTGVQNJJTK-AEFFLSMTSA-N
• XLogP: 1.74
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.93
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-[(2-chlorophenyl)methyl]-7-hydroxy-1'-(3-methylbutyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?

The IUPAC name of (7R,8aS)-2-[(2-chlorophenyl)methyl]-7-hydroxy-1'-(3-methylbutyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 100613483) is (7R,8aS)-2-[(2-chlorophenyl)methyl]-7-hydroxy-1'-(3-methylbutyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

What is the SMILES notation for (7R,8aS)-2-[(2-chlorophenyl)methyl]-7-hydroxy-1'-(3-methylbutyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?

The canonical SMILES for (7R,8aS)-2-[(2-chlorophenyl)methyl]-7-hydroxy-1'-(3-methylbutyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is CC(C)CCN1CC2(C1)C(=O)N(Cc1ccccc1Cl)C(=O)[C@@H]1C[C@@H](O)CN12.

What is the InChIKey of (7R,8aS)-2-[(2-chlorophenyl)methyl]-7-hydroxy-1'-(3-methylbutyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?

The InChIKey is RTSNNTGVQNJJTK-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-14(2)7-8-23-12-21(13-23)20(28)24(10-15-5-3-4-6-17(15)22)19(27)18-9-16(26)11-25(18)21/h3-6,14,16,18,26H,7-13H2,1-2H3/t16-,18+/m1/s1.

What are the key properties of (7R,8aS)-2-[(2-chlorophenyl)methyl]-7-hydroxy-1'-(3-methylbutyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?

(7R,8aS)-2-[(2-chlorophenyl)methyl]-7-hydroxy-1'-(3-methylbutyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione has a molecular weight of 405.93 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8aS)-2-[(2-chlorophenyl)methyl]-7-hydroxy-1'-(3-methylbutyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is sourced from PubChem (CID 100613483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).