methyl 2-[(7R,8aS)-1'-[(4-acetamidophenyl)methyl]-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate

C21H26N4O6 — CID 100611661

IUPACmethyl 2-[(7R,8aS)-1'-[(4-acetamidophenyl)methyl]-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(NC(C)=O)cc3)C2)C1=O
InChIInChI=1S/C21H26N4O6/c1-13(26)22-15-5-3-14(4-6-15)8-23-11-21(12-23)20(30)24(10-18(28)31-2)19(29)17-7-16(27)9-25(17)21/h3-6,16-17,27H,7-12H2,1-2H3,(H,22,26)/t16-,17+/m1/s1
InChIKeyXSNYVEBUZDSWKQ-SJORKVTESA-N
MW430.46 g/mol
LogP-0.82
Rot. Bonds5

About methyl 2-[(7R,8aS)-1'-[(4-acetamidophenyl)methyl]-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate

methyl 2-[(7R,8aS)-1'-[(4-acetamidophenyl)methyl]-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate (PubChem CID 100611661) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is methyl 2-[(7R,8aS)-1'-[(4-acetamidophenyl)methyl]-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(7R,8aS)-1'-[(4-acetamidophenyl)methyl]-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate
PubChem CID100611661
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Namemethyl 2-[(7R,8aS)-1'-[(4-acetamidophenyl)methyl]-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(NC(C)=O)cc3)C2)C1=O
InChIInChI=1S/C21H26N4O6/c1-13(26)22-15-5-3-14(4-6-15)8-23-11-21(12-23)20(30)24(10-18(28)31-2)19(29)17-7-16(27)9-25(17)21/h3-6,16-17,27H,7-12H2,1-2H3,(H,22,26)/t16-,17+/m1/s1
InChIKeyXSNYVEBUZDSWKQ-SJORKVTESA-N
XLogP-0.82
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(7R,8aS)-1'-[(4-acetamidophenyl)methyl]-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7R,8aS)-1'-[(4-acetamidophenyl)methyl]-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate?
The IUPAC name of methyl 2-[(7R,8aS)-1'-[(4-acetamidophenyl)methyl]-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate (CID 100611661) is methyl 2-[(7R,8aS)-1'-[(4-acetamidophenyl)methyl]-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate.
What is the SMILES notation for methyl 2-[(7R,8aS)-1'-[(4-acetamidophenyl)methyl]-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate?
The canonical SMILES for methyl 2-[(7R,8aS)-1'-[(4-acetamidophenyl)methyl]-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate is COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(NC(C)=O)cc3)C2)C1=O.
What is the InChIKey of methyl 2-[(7R,8aS)-1'-[(4-acetamidophenyl)methyl]-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate?
The InChIKey is XSNYVEBUZDSWKQ-SJORKVTESA-N. The full InChI is InChI=1S/C21H26N4O6/c1-13(26)22-15-5-3-14(4-6-15)8-23-11-21(12-23)20(30)24(10-18(28)31-2)19(29)17-7-16(27)9-25(17)21/h3-6,16-17,27H,7-12H2,1-2H3,(H,22,26)/t16-,17+/m1/s1.
What are the key properties of methyl 2-[(7R,8aS)-1'-[(4-acetamidophenyl)methyl]-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate?
methyl 2-[(7R,8aS)-1'-[(4-acetamidophenyl)methyl]-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate has a molecular weight of 430.46 g/mol, XLogP of -0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7R,8aS)-1'-[(4-acetamidophenyl)methyl]-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate is sourced from PubChem (CID 100611661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).