ethyl 2-[(4aS,7aR)-4-(2-ethoxy-2-oxoethyl)-5,7-dioxo-2,3,4a,7a-tetrahydropyrrolo[3,4-b]pyrazin-1-yl]acetate

C14H21N3O6 — CID 12870301

IUPACethyl 2-[(4aS,7aR)-4-(2-ethoxy-2-oxoethyl)-5,7-dioxo-2,3,4a,7a-tetrahydropyrrolo[3,4-b]pyrazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC(=O)OCC)[C@H]2C(=O)NC(=O)[C@H]21
InChIInChI=1S/C14H21N3O6/c1-3-22-9(18)7-16-5-6-17(8-10(19)23-4-2)12-11(16)13(20)15-14(12)21/h11-12H,3-8H2,1-2H3,(H,15,20,21)/t11-,12+
InChIKeyABHDRJKIMOWLSD-TXEJJXNPSA-N
MW327.34 g/mol
LogP-1.88
Rot. Bonds6

About ethyl 2-[(4aS,7aR)-4-(2-ethoxy-2-oxoethyl)-5,7-dioxo-2,3,4a,7a-tetrahydropyrrolo[3,4-b]pyrazin-1-yl]acetate

ethyl 2-[(4aS,7aR)-4-(2-ethoxy-2-oxoethyl)-5,7-dioxo-2,3,4a,7a-tetrahydropyrrolo[3,4-b]pyrazin-1-yl]acetate (PubChem CID 12870301) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is ethyl 2-[(4aS,7aR)-4-(2-ethoxy-2-oxoethyl)-5,7-dioxo-2,3,4a,7a-tetrahydropyrrolo[3,4-b]pyrazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4aS,7aR)-4-(2-ethoxy-2-oxoethyl)-5,7-dioxo-2,3,4a,7a-tetrahydropyrrolo[3,4-b]pyrazin-1-yl]acetate
PubChem CID12870301
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Nameethyl 2-[(4aS,7aR)-4-(2-ethoxy-2-oxoethyl)-5,7-dioxo-2,3,4a,7a-tetrahydropyrrolo[3,4-b]pyrazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC(=O)OCC)[C@H]2C(=O)NC(=O)[C@H]21
InChIInChI=1S/C14H21N3O6/c1-3-22-9(18)7-16-5-6-17(8-10(19)23-4-2)12-11(16)13(20)15-14(12)21/h11-12H,3-8H2,1-2H3,(H,15,20,21)/t11-,12+
InChIKeyABHDRJKIMOWLSD-TXEJJXNPSA-N
XLogP-1.88
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 5-1.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4aS,7aR)-4-(2-ethoxy-2-oxoethyl)-5,7-dioxo-2,3,4a,7a-tetrahydropyrrolo[3,4-b]pyrazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4aS,7aR)-4-(2-ethoxy-2-oxoethyl)-5,7-dioxo-2,3,4a,7a-tetrahydropyrrolo[3,4-b]pyrazin-1-yl]acetate?
The IUPAC name of ethyl 2-[(4aS,7aR)-4-(2-ethoxy-2-oxoethyl)-5,7-dioxo-2,3,4a,7a-tetrahydropyrrolo[3,4-b]pyrazin-1-yl]acetate (CID 12870301) is ethyl 2-[(4aS,7aR)-4-(2-ethoxy-2-oxoethyl)-5,7-dioxo-2,3,4a,7a-tetrahydropyrrolo[3,4-b]pyrazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4aS,7aR)-4-(2-ethoxy-2-oxoethyl)-5,7-dioxo-2,3,4a,7a-tetrahydropyrrolo[3,4-b]pyrazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4aS,7aR)-4-(2-ethoxy-2-oxoethyl)-5,7-dioxo-2,3,4a,7a-tetrahydropyrrolo[3,4-b]pyrazin-1-yl]acetate is CCOC(=O)CN1CCN(CC(=O)OCC)[C@H]2C(=O)NC(=O)[C@H]21.
What is the InChIKey of ethyl 2-[(4aS,7aR)-4-(2-ethoxy-2-oxoethyl)-5,7-dioxo-2,3,4a,7a-tetrahydropyrrolo[3,4-b]pyrazin-1-yl]acetate?
The InChIKey is ABHDRJKIMOWLSD-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H21N3O6/c1-3-22-9(18)7-16-5-6-17(8-10(19)23-4-2)12-11(16)13(20)15-14(12)21/h11-12H,3-8H2,1-2H3,(H,15,20,21)/t11-,12+.
What are the key properties of ethyl 2-[(4aS,7aR)-4-(2-ethoxy-2-oxoethyl)-5,7-dioxo-2,3,4a,7a-tetrahydropyrrolo[3,4-b]pyrazin-1-yl]acetate?
ethyl 2-[(4aS,7aR)-4-(2-ethoxy-2-oxoethyl)-5,7-dioxo-2,3,4a,7a-tetrahydropyrrolo[3,4-b]pyrazin-1-yl]acetate has a molecular weight of 327.34 g/mol, XLogP of -1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4aS,7aR)-4-(2-ethoxy-2-oxoethyl)-5,7-dioxo-2,3,4a,7a-tetrahydropyrrolo[3,4-b]pyrazin-1-yl]acetate is sourced from PubChem (CID 12870301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).