3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propanoic acid

C10H14N2O4 — CID 12952800

IUPAC3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C10H14N2O4/c13-8(14)4-3-6-10(16)12-5-1-2-7(12)9(15)11-6/h6-7H,1-5H2,(H,11,15)(H,13,14)/t6-,7-/m0/s1
InChIKeyWZUJXVZQPZOEFE-BQBZGAKWSA-N
MW226.23 g/mol
LogP-0.66
Rot. Bonds3

About 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propanoic acid

3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propanoic acid (PubChem CID 12952800) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propanoic acid
PubChem CID12952800
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C10H14N2O4/c13-8(14)4-3-6-10(16)12-5-1-2-7(12)9(15)11-6/h6-7H,1-5H2,(H,11,15)(H,13,14)/t6-,7-/m0/s1
InChIKeyWZUJXVZQPZOEFE-BQBZGAKWSA-N
XLogP-0.66
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propanoic acid (CID 12952800) is 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propanoic acid is O=C(O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propanoic acid?
The InChIKey is WZUJXVZQPZOEFE-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H14N2O4/c13-8(14)4-3-6-10(16)12-5-1-2-7(12)9(15)11-6/h6-7H,1-5H2,(H,11,15)(H,13,14)/t6-,7-/m0/s1.
What are the key properties of 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propanoic acid?
3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propanoic acid has a molecular weight of 226.23 g/mol, XLogP of -0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propanoic acid is sourced from PubChem (CID 12952800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).