(8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;methyl 2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetate

C16H26N4O5 — CID 91232458

IUPAC(8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;methyl 2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H]1CCCN1C.O=C1NCC(=O)N2CCC[C@@H]12
InChIInChI=1S/C9H16N2O3.C7H10N2O2/c1-11-5-3-4-7(11)9(13)10-6-8(12)14-2;10-6-4-8-7(11)5-2-1-3-9(5)6/h7H,3-6H2,1-2H3,(H,10,13);5H,1-4H2,(H,8,11)/t7-;5-/m00/s1
InChIKeyJGUVQYKBJWXTEB-SJEAMFKXSA-N
MW354.41 g/mol
LogP-1.52
Rot. Bonds3

About (8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;methyl 2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetate

(8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;methyl 2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetate (PubChem CID 91232458) has the molecular formula C16H26N4O5 and a molecular weight of 354.41 g/mol. Its IUPAC name is (8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;methyl 2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Name(8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;methyl 2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetate
PubChem CID91232458
Molecular FormulaC16H26N4O5
Molecular Weight354.41 g/mol
Exact Mass354.19
IUPAC Name(8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;methyl 2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H]1CCCN1C.O=C1NCC(=O)N2CCC[C@@H]12
InChIInChI=1S/C9H16N2O3.C7H10N2O2/c1-11-5-3-4-7(11)9(13)10-6-8(12)14-2;10-6-4-8-7(11)5-2-1-3-9(5)6/h7H,3-6H2,1-2H3,(H,10,13);5H,1-4H2,(H,8,11)/t7-;5-/m00/s1
InChIKeyJGUVQYKBJWXTEB-SJEAMFKXSA-N
XLogP-1.52
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;methyl 2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;methyl 2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetate?
The IUPAC name of (8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;methyl 2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetate (CID 91232458) is (8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;methyl 2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetate.
What is the SMILES notation for (8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;methyl 2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetate?
The canonical SMILES for (8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;methyl 2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetate is COC(=O)CNC(=O)[C@@H]1CCCN1C.O=C1NCC(=O)N2CCC[C@@H]12.
What is the InChIKey of (8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;methyl 2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetate?
The InChIKey is JGUVQYKBJWXTEB-SJEAMFKXSA-N. The full InChI is InChI=1S/C9H16N2O3.C7H10N2O2/c1-11-5-3-4-7(11)9(13)10-6-8(12)14-2;10-6-4-8-7(11)5-2-1-3-9(5)6/h7H,3-6H2,1-2H3,(H,10,13);5H,1-4H2,(H,8,11)/t7-;5-/m00/s1.
What are the key properties of (8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;methyl 2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetate?
(8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;methyl 2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetate has a molecular weight of 354.41 g/mol, XLogP of -1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;methyl 2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetate is sourced from PubChem (CID 91232458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).