(3S,8aR)-3-(3-methylbutyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C12H20N2O2 — CID 122173832

IUPAC(3S,8aR)-3-(3-methylbutyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)CC[C@@H]1NC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C12H20N2O2/c1-8(2)5-6-9-12(16)14-7-3-4-10(14)11(15)13-9/h8-10H,3-7H2,1-2H3,(H,13,15)/t9-,10+/m0/s1
InChIKeyIGZIEGLOLSUNTO-VHSXEESVSA-N
MW224.30 g/mol
LogP0.91
Rot. Bonds3

About (3S,8aR)-3-(3-methylbutyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,8aR)-3-(3-methylbutyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 122173832) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3S,8aR)-3-(3-methylbutyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aR)-3-(3-methylbutyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID122173832
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name(3S,8aR)-3-(3-methylbutyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)CC[C@@H]1NC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C12H20N2O2/c1-8(2)5-6-9-12(16)14-7-3-4-10(14)11(15)13-9/h8-10H,3-7H2,1-2H3,(H,13,15)/t9-,10+/m0/s1
InChIKeyIGZIEGLOLSUNTO-VHSXEESVSA-N
XLogP0.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3-(3-methylbutyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,8aR)-3-(3-methylbutyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 122173832) is (3S,8aR)-3-(3-methylbutyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8aR)-3-(3-methylbutyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8aR)-3-(3-methylbutyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CC(C)CC[C@@H]1NC(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of (3S,8aR)-3-(3-methylbutyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is IGZIEGLOLSUNTO-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-8(2)5-6-9-12(16)14-7-3-4-10(14)11(15)13-9/h8-10H,3-7H2,1-2H3,(H,13,15)/t9-,10+/m0/s1.
What are the key properties of (3S,8aR)-3-(3-methylbutyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8aR)-3-(3-methylbutyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 224.30 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3-(3-methylbutyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 122173832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).