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

C9H14N2O2 — CID 91560518

IUPAC(3R,8aS)-3-ethyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC[C@H]1NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C9H14N2O2/c1-2-6-9(13)11-5-3-4-7(11)8(12)10-6/h6-7H,2-5H2,1H3,(H,10,12)/t6-,7+/m1/s1
InChIKeyZYQUJMZZIMIATO-RQJHMYQMSA-N
MW182.22 g/mol
LogP-0.11
Rot. Bonds1

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

(3R,8aS)-3-ethyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 91560518) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3R,8aS)-3-ethyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3R,8aS)-3-ethyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID91560518
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(3R,8aS)-3-ethyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC[C@H]1NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C9H14N2O2/c1-2-6-9(13)11-5-3-4-7(11)8(12)10-6/h6-7H,2-5H2,1H3,(H,10,12)/t6-,7+/m1/s1
InChIKeyZYQUJMZZIMIATO-RQJHMYQMSA-N
XLogP-0.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-3-ethyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3R,8aS)-3-ethyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 91560518) is (3R,8aS)-3-ethyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3R,8aS)-3-ethyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3R,8aS)-3-ethyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CC[C@H]1NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3R,8aS)-3-ethyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is ZYQUJMZZIMIATO-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-6-9(13)11-5-3-4-7(11)8(12)10-6/h6-7H,2-5H2,1H3,(H,10,12)/t6-,7+/m1/s1.
What are the key properties of (3R,8aS)-3-ethyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3R,8aS)-3-ethyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 182.22 g/mol, XLogP of -0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-3-ethyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 91560518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).