2-[(2S)-2-amino-3-methylpentanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C13H23N3O2 — CID 82862632

IUPAC2-[(2S)-2-amino-3-methylpentanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCCC(C)[C@H](N)C(=O)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H23N3O2/c1-3-9(2)12(14)13(18)15-6-7-16-10(8-15)4-5-11(16)17/h9-10,12H,3-8,14H2,1-2H3/t9?,10?,12-/m0/s1
InChIKeyAPQSATDUEFKRMT-CBINBANVSA-N
MW253.35 g/mol
LogP0.19
Rot. Bonds3

About 2-[(2S)-2-amino-3-methylpentanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-[(2S)-2-amino-3-methylpentanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82862632) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-methylpentanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-methylpentanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82862632
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-[(2S)-2-amino-3-methylpentanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCCC(C)[C@H](N)C(=O)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H23N3O2/c1-3-9(2)12(14)13(18)15-6-7-16-10(8-15)4-5-11(16)17/h9-10,12H,3-8,14H2,1-2H3/t9?,10?,12-/m0/s1
InChIKeyAPQSATDUEFKRMT-CBINBANVSA-N
XLogP0.19
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-methylpentanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[(2S)-2-amino-3-methylpentanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82862632) is 2-[(2S)-2-amino-3-methylpentanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[(2S)-2-amino-3-methylpentanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[(2S)-2-amino-3-methylpentanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is CCC(C)[C@H](N)C(=O)N1CCN2C(=O)CCC2C1.
What is the InChIKey of 2-[(2S)-2-amino-3-methylpentanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is APQSATDUEFKRMT-CBINBANVSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-3-9(2)12(14)13(18)15-6-7-16-10(8-15)4-5-11(16)17/h9-10,12H,3-8,14H2,1-2H3/t9?,10?,12-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-3-methylpentanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-[(2S)-2-amino-3-methylpentanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 253.35 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-methylpentanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82862632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).