2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

C10H14N2O5 — CID 66620869

IUPAC2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCOC(=O)N1CC(=O)N2C(CCC2C(=O)O)C1
InChIInChI=1S/C10H14N2O5/c1-17-10(16)11-4-6-2-3-7(9(14)15)12(6)8(13)5-11/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyWDEKPFLPHXZVSW-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.49
Rot. Bonds1

About 2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 66620869) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID66620869
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCOC(=O)N1CC(=O)N2C(CCC2C(=O)O)C1
InChIInChI=1S/C10H14N2O5/c1-17-10(16)11-4-6-2-3-7(9(14)15)12(6)8(13)5-11/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyWDEKPFLPHXZVSW-UHFFFAOYSA-N
XLogP-0.49
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of 2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 66620869) is 2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is COC(=O)N1CC(=O)N2C(CCC2C(=O)O)C1.
What is the InChIKey of 2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is WDEKPFLPHXZVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-17-10(16)11-4-6-2-3-7(9(14)15)12(6)8(13)5-11/h6-7H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 242.23 g/mol, XLogP of -0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 66620869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).