3-amino-1-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one

C13H25N3O — CID 120873014

IUPAC3-amino-1-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
SMILESCCC1CN2CCCC2CN1C(=O)CC(C)N
InChIInChI=1S/C13H25N3O/c1-3-11-8-15-6-4-5-12(15)9-16(11)13(17)7-10(2)14/h10-12H,3-9,14H2,1-2H3
InChIKeyKIZZDRGEKWJHDH-UHFFFAOYSA-N
MW239.36 g/mol
LogP0.81
Rot. Bonds3

About 3-amino-1-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one

3-amino-1-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one (PubChem CID 120873014) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-amino-1-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
PubChem CID120873014
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name3-amino-1-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
SMILESCCC1CN2CCCC2CN1C(=O)CC(C)N
InChIInChI=1S/C13H25N3O/c1-3-11-8-15-6-4-5-12(15)9-16(11)13(17)7-10(2)14/h10-12H,3-9,14H2,1-2H3
InChIKeyKIZZDRGEKWJHDH-UHFFFAOYSA-N
XLogP0.81
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one?
The IUPAC name of 3-amino-1-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one (CID 120873014) is 3-amino-1-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one.
What is the SMILES notation for 3-amino-1-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one?
The canonical SMILES for 3-amino-1-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one is CCC1CN2CCCC2CN1C(=O)CC(C)N.
What is the InChIKey of 3-amino-1-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one?
The InChIKey is KIZZDRGEKWJHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-3-11-8-15-6-4-5-12(15)9-16(11)13(17)7-10(2)14/h10-12H,3-9,14H2,1-2H3.
What are the key properties of 3-amino-1-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one?
3-amino-1-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one has a molecular weight of 239.36 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one is sourced from PubChem (CID 120873014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).