4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid

C15H16N2O4 — CID 82856451

IUPAC4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCN3C(=O)CCC3C2)cc1
InChIInChI=1S/C15H16N2O4/c18-13-6-5-12-9-16(7-8-17(12)13)14(19)10-1-3-11(4-2-10)15(20)21/h1-4,12H,5-9H2,(H,20,21)
InChIKeyAHGYGDMMVYSOIK-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.83
Rot. Bonds2

About 4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid

4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid (PubChem CID 82856451) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid.

Molecular Properties

Compound Name4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid
PubChem CID82856451
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCN3C(=O)CCC3C2)cc1
InChIInChI=1S/C15H16N2O4/c18-13-6-5-12-9-16(7-8-17(12)13)14(19)10-1-3-11(4-2-10)15(20)21/h1-4,12H,5-9H2,(H,20,21)
InChIKeyAHGYGDMMVYSOIK-UHFFFAOYSA-N
XLogP0.83
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid with MolForge

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Related Compounds

2-(3-chloro-4-hydroxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863961
2-(6-oxo-1H-pyridine-3-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82862746
2-(3,4,5-trifluorobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856892
2-(4-fluoro-3-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82857067
N-[4-(azepane-1-carbonyl)phenyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 127706362
(8aR)-2-(4-pyridin-2-ylsulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 97251863
2-(3-amino-4-methoxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855959
2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 107033744
2-acetyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 58166183
2-(3-hydroxypyridine-2-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863356
2-(4-chloro-2-hydroxybenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863557
2-(2,3-difluorobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855932

Frequently Asked Questions

What is the IUPAC name of 4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid?
The IUPAC name of 4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid (CID 82856451) is 4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid.
What is the SMILES notation for 4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid?
The canonical SMILES for 4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid is O=C(O)c1ccc(C(=O)N2CCN3C(=O)CCC3C2)cc1.
What is the InChIKey of 4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid?
The InChIKey is AHGYGDMMVYSOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c18-13-6-5-12-9-16(7-8-17(12)13)14(19)10-1-3-11(4-2-10)15(20)21/h1-4,12H,5-9H2,(H,20,21).
What are the key properties of 4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid?
4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid has a molecular weight of 288.30 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid is sourced from PubChem (CID 82856451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).