methyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate

C12H18N2O5 — CID 79941156

About methyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate

methyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate (PubChem CID 79941156) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate
• PubChem CID: 79941156
• Molecular Formula: C12H18N2O5
• Molecular Weight: 270.28 g/mol
• Exact Mass: 270.12
• IUPAC Name: methyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate
• SMILES: COC(=O)C(C)(O)CN1CC(=O)N2CCCC2C1=O
• InChI: InChI=1S/C12H18N2O5/c1-12(18,11(17)19-2)7-13-6-9(15)14-5-3-4-8(14)10(13)16/h8,18H,3-7H2,1-2H3
• InChIKey: HUAVGMLOIITUKO-UHFFFAOYSA-N
• XLogP: -1.26
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	270.28
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate?

The IUPAC name of methyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate (CID 79941156) is methyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate.

What is the SMILES notation for methyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate?

The canonical SMILES for methyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CN1CC(=O)N2CCCC2C1=O.

What is the InChIKey of methyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate?

The InChIKey is HUAVGMLOIITUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-12(18,11(17)19-2)7-13-6-9(15)14-5-3-4-8(14)10(13)16/h8,18H,3-7H2,1-2H3.

What are the key properties of methyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate?

methyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate has a molecular weight of 270.28 g/mol, XLogP of -1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 79941156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).