[(3S,7R,8aS)-7-hydroxy-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl (2S)-2-amino-3-methylbutanoate

C13H21N3O5 — CID 155550193

IUPAC[(3S,7R,8aS)-7-hydroxy-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C13H21N3O5/c1-6(2)10(14)13(20)21-5-8-12(19)16-4-7(17)3-9(16)11(18)15-8/h6-10,17H,3-5,14H2,1-2H3,(H,15,18)/t7-,8+,9+,10+/m1/s1
InChIKeyBHVKFOMHBLHARA-KATARQTJSA-N
MW299.33 g/mol
LogP-2.03
Rot. Bonds4

About [(3S,7R,8aS)-7-hydroxy-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl (2S)-2-amino-3-methylbutanoate

[(3S,7R,8aS)-7-hydroxy-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 155550193) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is [(3S,7R,8aS)-7-hydroxy-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(3S,7R,8aS)-7-hydroxy-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID155550193
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name[(3S,7R,8aS)-7-hydroxy-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C13H21N3O5/c1-6(2)10(14)13(20)21-5-8-12(19)16-4-7(17)3-9(16)11(18)15-8/h6-10,17H,3-5,14H2,1-2H3,(H,15,18)/t7-,8+,9+,10+/m1/s1
InChIKeyBHVKFOMHBLHARA-KATARQTJSA-N
XLogP-2.03
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-2.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(3S,7R,8aS)-7-hydroxy-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl (2S)-2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,7R,8aS)-7-hydroxy-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(3S,7R,8aS)-7-hydroxy-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 155550193) is [(3S,7R,8aS)-7-hydroxy-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(3S,7R,8aS)-7-hydroxy-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(3S,7R,8aS)-7-hydroxy-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OC[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.
What is the InChIKey of [(3S,7R,8aS)-7-hydroxy-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is BHVKFOMHBLHARA-KATARQTJSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-6(2)10(14)13(20)21-5-8-12(19)16-4-7(17)3-9(16)11(18)15-8/h6-10,17H,3-5,14H2,1-2H3,(H,15,18)/t7-,8+,9+,10+/m1/s1.
What are the key properties of [(3S,7R,8aS)-7-hydroxy-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl (2S)-2-amino-3-methylbutanoate?
[(3S,7R,8aS)-7-hydroxy-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 299.33 g/mol, XLogP of -2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7R,8aS)-7-hydroxy-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 155550193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).