4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylbutanoic acid

C13H24N2O2 — CID 79936530

IUPAC4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCN1CCN2CCCC2C1)C(=O)O
InChIInChI=1S/C13H24N2O2/c1-13(2,12(16)17)5-7-14-8-9-15-6-3-4-11(15)10-14/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyRACMSWSHQOHLBR-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.27
Rot. Bonds4

About 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylbutanoic acid

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylbutanoic acid (PubChem CID 79936530) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylbutanoic acid
PubChem CID79936530
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCN1CCN2CCCC2C1)C(=O)O
InChIInChI=1S/C13H24N2O2/c1-13(2,12(16)17)5-7-14-8-9-15-6-3-4-11(15)10-14/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyRACMSWSHQOHLBR-UHFFFAOYSA-N
XLogP1.27
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-amino-2-methylpentanoic acid
CID 79945932
2,2-dimethyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid
CID 65248073
2,2-dimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)butanoic acid
CID 65248275
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylpentanoic acid
CID 79945721
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-amino-2-ethylpentanoic acid
CID 106806403
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-2-amine
CID 64682484
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 79935358
2,2-dimethyl-4-(3-methylpyrrolidin-1-yl)butanoic acid
CID 65248276
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)hexan-2-one
CID 79943262
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(cyclopropylamino)-2-methylbutanamide
CID 79916763
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylbutanamide
CID 79935074
2-amino-6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methylhexanamide
CID 79934820

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylbutanoic acid (CID 79936530) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylbutanoic acid is CC(C)(CCN1CCN2CCCC2C1)C(=O)O.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylbutanoic acid?
The InChIKey is RACMSWSHQOHLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-13(2,12(16)17)5-7-14-8-9-15-6-3-4-11(15)10-14/h11H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylbutanoic acid?
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylbutanoic acid has a molecular weight of 240.35 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 79936530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).