(1S,6R)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohex-3-ene-1-carboxylic acid

C15H20N2O4 — CID 104962647

IUPAC(1S,6R)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C15H20N2O4/c18-13-6-5-10-9-16(7-8-17(10)13)14(19)11-3-1-2-4-12(11)15(20)21/h1-2,10-12H,3-9H2,(H,20,21)/t10?,11-,12+/m1/s1
InChIKeyZKKHRYWGBGMAKU-SAIIYOCFSA-N
MW292.33 g/mol
LogP0.49
Rot. Bonds2

About (1S,6R)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962647) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is (1S,6R)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962647
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(1S,6R)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C15H20N2O4/c18-13-6-5-10-9-16(7-8-17(10)13)14(19)11-3-1-2-4-12(11)15(20)21/h1-2,10-12H,3-9H2,(H,20,21)/t10?,11-,12+/m1/s1
InChIKeyZKKHRYWGBGMAKU-SAIIYOCFSA-N
XLogP0.49
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,6R)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

2-(4-aminooxolane-3-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855461
2-(bicyclo[3.1.0]hexane-3-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863196
2-acetyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 58166183
2-[2-(aminomethyl)cyclohexanecarbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855324
(1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 104962540
4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzoic acid
CID 82856451
(1R,6R)-6-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 124721960
6-(3-aminopyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 62068915
(E)-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoic acid
CID 82857061
2-(3-aminocyclopentanecarbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855600
(3R)-1-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)piperidine-3-carboxylic acid
CID 82856685
2-(3-methylpiperidine-1-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 116657200

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohex-3-ene-1-carboxylic acid (CID 104962647) is (1S,6R)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)N1CCN2C(=O)CCC2C1.
What is the InChIKey of (1S,6R)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZKKHRYWGBGMAKU-SAIIYOCFSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-13-6-5-10-9-16(7-8-17(10)13)14(19)11-3-1-2-4-12(11)15(20)21/h1-2,10-12H,3-9H2,(H,20,21)/t10?,11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).