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

C22H29N3O5 — CID 100615075

IUPACmethyl 4-[[(7R,8aS)-7-hydroxy-1'-(2-methylpropyl)-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(CC(C)C)C3)C2=O)cc1
InChIInChI=1S/C22H29N3O5/c1-14(2)9-23-12-22(13-23)21(29)24(19(27)18-8-17(26)11-25(18)22)10-15-4-6-16(7-5-15)20(28)30-3/h4-7,14,17-18,26H,8-13H2,1-3H3/t17-,18+/m1/s1
InChIKeyANJDMXHFQQCPQX-MSOLQXFVSA-N
MW415.49 g/mol
LogP0.49
Rot. Bonds5

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

methyl 4-[[(7R,8aS)-7-hydroxy-1'-(2-methylpropyl)-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate (PubChem CID 100615075) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 4-[[(7R,8aS)-7-hydroxy-1'-(2-methylpropyl)-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(7R,8aS)-7-hydroxy-1'-(2-methylpropyl)-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate
PubChem CID100615075
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Namemethyl 4-[[(7R,8aS)-7-hydroxy-1'-(2-methylpropyl)-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(CC(C)C)C3)C2=O)cc1
InChIInChI=1S/C22H29N3O5/c1-14(2)9-23-12-22(13-23)21(29)24(19(27)18-8-17(26)11-25(18)22)10-15-4-6-16(7-5-15)20(28)30-3/h4-7,14,17-18,26H,8-13H2,1-3H3/t17-,18+/m1/s1
InChIKeyANJDMXHFQQCPQX-MSOLQXFVSA-N
XLogP0.49
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(7R,8aS)-7-hydroxy-1'-(2-methylpropyl)-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(7R,8aS)-7-hydroxy-1'-(2-methylpropyl)-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate (CID 100615075) is methyl 4-[[(7R,8aS)-7-hydroxy-1'-(2-methylpropyl)-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(7R,8aS)-7-hydroxy-1'-(2-methylpropyl)-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(7R,8aS)-7-hydroxy-1'-(2-methylpropyl)-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(CC(C)C)C3)C2=O)cc1.
What is the InChIKey of methyl 4-[[(7R,8aS)-7-hydroxy-1'-(2-methylpropyl)-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate?
The InChIKey is ANJDMXHFQQCPQX-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-14(2)9-23-12-22(13-23)21(29)24(19(27)18-8-17(26)11-25(18)22)10-15-4-6-16(7-5-15)20(28)30-3/h4-7,14,17-18,26H,8-13H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of methyl 4-[[(7R,8aS)-7-hydroxy-1'-(2-methylpropyl)-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate?
methyl 4-[[(7R,8aS)-7-hydroxy-1'-(2-methylpropyl)-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate has a molecular weight of 415.49 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(7R,8aS)-7-hydroxy-1'-(2-methylpropyl)-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate is sourced from PubChem (CID 100615075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).