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

C17H22N2O3 — CID 57230895

IUPAC4-oxo-2-(3-phenylpropyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESO=C(O)C1CCC2CN(CCCc3ccccc3)CC(=O)N21
InChIInChI=1S/C17H22N2O3/c20-16-12-18(10-4-7-13-5-2-1-3-6-13)11-14-8-9-15(17(21)22)19(14)16/h1-3,5-6,14-15H,4,7-12H2,(H,21,22)
InChIKeyXJSGDOBXNJDNMW-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.38
Rot. Bonds5

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

4-oxo-2-(3-phenylpropyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 57230895) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-oxo-2-(3-phenylpropyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name4-oxo-2-(3-phenylpropyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID57230895
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name4-oxo-2-(3-phenylpropyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESO=C(O)C1CCC2CN(CCCc3ccccc3)CC(=O)N21
InChIInChI=1S/C17H22N2O3/c20-16-12-18(10-4-7-13-5-2-1-3-6-13)11-14-8-9-15(17(21)22)19(14)16/h1-3,5-6,14-15H,4,7-12H2,(H,21,22)
InChIKeyXJSGDOBXNJDNMW-UHFFFAOYSA-N
XLogP1.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(3-phenylpropyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of 4-oxo-2-(3-phenylpropyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 57230895) is 4-oxo-2-(3-phenylpropyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 4-oxo-2-(3-phenylpropyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 4-oxo-2-(3-phenylpropyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is O=C(O)C1CCC2CN(CCCc3ccccc3)CC(=O)N21.
What is the InChIKey of 4-oxo-2-(3-phenylpropyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is XJSGDOBXNJDNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-16-12-18(10-4-7-13-5-2-1-3-6-13)11-14-8-9-15(17(21)22)19(14)16/h1-3,5-6,14-15H,4,7-12H2,(H,21,22).
What are the key properties of 4-oxo-2-(3-phenylpropyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
4-oxo-2-(3-phenylpropyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(3-phenylpropyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 57230895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).