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

C17H21N3O6 — CID 100611557

IUPACmethyl 2-[(7R,8aS)-1'-(furan-3-ylmethyl)-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(Cc3ccoc3)C2)C1=O
InChIInChI=1S/C17H21N3O6/c1-25-14(22)7-19-15(23)13-4-12(21)6-20(13)17(16(19)24)9-18(10-17)5-11-2-3-26-8-11/h2-3,8,12-13,21H,4-7,9-10H2,1H3/t12-,13+/m1/s1
InChIKeyHNNKPBWQTNHTOS-OLZOCXBDSA-N
MW363.37 g/mol
LogP-1.19
Rot. Bonds4

About methyl 2-[(7R,8aS)-1'-(furan-3-ylmethyl)-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'-(furan-3-ylmethyl)-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate (PubChem CID 100611557) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl 2-[(7R,8aS)-1'-(furan-3-ylmethyl)-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'-(furan-3-ylmethyl)-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate
PubChem CID100611557
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Namemethyl 2-[(7R,8aS)-1'-(furan-3-ylmethyl)-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(Cc3ccoc3)C2)C1=O
InChIInChI=1S/C17H21N3O6/c1-25-14(22)7-19-15(23)13-4-12(21)6-20(13)17(16(19)24)9-18(10-17)5-11-2-3-26-8-11/h2-3,8,12-13,21H,4-7,9-10H2,1H3/t12-,13+/m1/s1
InChIKeyHNNKPBWQTNHTOS-OLZOCXBDSA-N
XLogP-1.19
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(7R,8aS)-1'-(furan-3-ylmethyl)-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'-(furan-3-ylmethyl)-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'-(furan-3-ylmethyl)-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate (CID 100611557) is methyl 2-[(7R,8aS)-1'-(furan-3-ylmethyl)-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'-(furan-3-ylmethyl)-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'-(furan-3-ylmethyl)-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(Cc3ccoc3)C2)C1=O.
What is the InChIKey of methyl 2-[(7R,8aS)-1'-(furan-3-ylmethyl)-7-hydroxy-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate?
The InChIKey is HNNKPBWQTNHTOS-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-25-14(22)7-19-15(23)13-4-12(21)6-20(13)17(16(19)24)9-18(10-17)5-11-2-3-26-8-11/h2-3,8,12-13,21H,4-7,9-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of methyl 2-[(7R,8aS)-1'-(furan-3-ylmethyl)-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'-(furan-3-ylmethyl)-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 363.37 g/mol, XLogP of -1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7R,8aS)-1'-(furan-3-ylmethyl)-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 100611557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).