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

C13H25N3O2 — CID 79945371

IUPAC3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propylamino)propanoic acid
SMILESCCCNC(CN1CCN2CCCC2C1)C(=O)O
InChIInChI=1S/C13H25N3O2/c1-2-5-14-12(13(17)18)10-15-7-8-16-6-3-4-11(16)9-15/h11-12,14H,2-10H2,1H3,(H,17,18)
InChIKeyWUDWBYKTMYJBRP-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.22
Rot. Bonds6

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

3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propylamino)propanoic acid (PubChem CID 79945371) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propylamino)propanoic acid
PubChem CID79945371
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propylamino)propanoic acid
SMILESCCCNC(CN1CCN2CCCC2C1)C(=O)O
InChIInChI=1S/C13H25N3O2/c1-2-5-14-12(13(17)18)10-15-7-8-16-6-3-4-11(16)9-15/h11-12,14H,2-10H2,1H3,(H,17,18)
InChIKeyWUDWBYKTMYJBRP-UHFFFAOYSA-N
XLogP0.22
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)propanoic acid
CID 79935238
2-(ethylamino)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanoic acid
CID 63165353
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(cyclopropylamino)propanoic acid
CID 79935240
3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid
CID 63623597
3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid
CID 62777105
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethylpentan-2-amine
CID 79938837
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethoxypropanoic acid
CID 79924761
2-(cyclopropylamino)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanoic acid
CID 55159716
ethyl 2-(ethylamino)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanoate
CID 63165522
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3,3-dimethyl-N-propylbutan-2-amine
CID 79945323
ethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate
CID 63151346
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide
CID 63151183

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propylamino)propanoic acid?
The IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propylamino)propanoic acid (CID 79945371) is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propylamino)propanoic acid?
The canonical SMILES for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propylamino)propanoic acid is CCCNC(CN1CCN2CCCC2C1)C(=O)O.
What is the InChIKey of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propylamino)propanoic acid?
The InChIKey is WUDWBYKTMYJBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-2-5-14-12(13(17)18)10-15-7-8-16-6-3-4-11(16)9-15/h11-12,14H,2-10H2,1H3,(H,17,18).
What are the key properties of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propylamino)propanoic acid?
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propylamino)propanoic acid has a molecular weight of 255.36 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propylamino)propanoic acid is sourced from PubChem (CID 79945371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).