(3S,8aS)-3-[2-(methylamino)ethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C10H17N3O2 — CID 50915221

IUPAC(3S,8aS)-3-[2-(methylamino)ethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCNCC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C10H17N3O2/c1-11-5-4-7-10(15)13-6-2-3-8(13)9(14)12-7/h7-8,11H,2-6H2,1H3,(H,12,14)/t7-,8-/m0/s1
InChIKeyLDVAGCGRLQBHOA-YUMQZZPRSA-N
MW211.26 g/mol
LogP-0.91
Rot. Bonds3

About (3S,8aS)-3-[2-(methylamino)ethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,8aS)-3-[2-(methylamino)ethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 50915221) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is (3S,8aS)-3-[2-(methylamino)ethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aS)-3-[2-(methylamino)ethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID50915221
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name(3S,8aS)-3-[2-(methylamino)ethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCNCC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C10H17N3O2/c1-11-5-4-7-10(15)13-6-2-3-8(13)9(14)12-7/h7-8,11H,2-6H2,1H3,(H,12,14)/t7-,8-/m0/s1
InChIKeyLDVAGCGRLQBHOA-YUMQZZPRSA-N
XLogP-0.91
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-[2-(methylamino)ethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,8aS)-3-[2-(methylamino)ethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 50915221) is (3S,8aS)-3-[2-(methylamino)ethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8aS)-3-[2-(methylamino)ethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8aS)-3-[2-(methylamino)ethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CNCC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,8aS)-3-[2-(methylamino)ethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is LDVAGCGRLQBHOA-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-11-5-4-7-10(15)13-6-2-3-8(13)9(14)12-7/h7-8,11H,2-6H2,1H3,(H,12,14)/t7-,8-/m0/s1.
What are the key properties of (3S,8aS)-3-[2-(methylamino)ethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8aS)-3-[2-(methylamino)ethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 211.26 g/mol, XLogP of -0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-[2-(methylamino)ethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 50915221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).