2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid

C13H21N3O4 — CID 82863781

IUPAC2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
SMILESCC(CCNC(=O)N1CCN2C(=O)CCC2C1)C(=O)O
InChIInChI=1S/C13H21N3O4/c1-9(12(18)19)4-5-14-13(20)15-6-7-16-10(8-15)2-3-11(16)17/h9-10H,2-8H2,1H3,(H,14,20)(H,18,19)
InChIKeyKWBLOWLJOUJVEJ-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.11
Rot. Bonds4

About 2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid

2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid (PubChem CID 82863781) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
PubChem CID82863781
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
SMILESCC(CCNC(=O)N1CCN2C(=O)CCC2C1)C(=O)O
InChIInChI=1S/C13H21N3O4/c1-9(12(18)19)4-5-14-13(20)15-6-7-16-10(8-15)2-3-11(16)17/h9-10H,2-8H2,1H3,(H,14,20)(H,18,19)
InChIKeyKWBLOWLJOUJVEJ-UHFFFAOYSA-N
XLogP0.11
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

(2R)-4-methylsulfanyl-2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 104910523
N-benzyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 103876130
3-methoxy-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 103159795
2-(3-amino-2-methylpropanoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856716
4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methylbutanoic acid
CID 80540967
4-[(4-hydroxypiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 80540824
4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid
CID 80541126
4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 114679498
3-[methyl-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid
CID 82863887
2-[(2S)-2-amino-3-methylpentanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82862632
N-cyclopentyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 115870401
4-[(4-carbamoylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 80540176

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
The IUPAC name of 2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid (CID 82863781) is 2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid is CC(CCNC(=O)N1CCN2C(=O)CCC2C1)C(=O)O.
What is the InChIKey of 2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
The InChIKey is KWBLOWLJOUJVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-9(12(18)19)4-5-14-13(20)15-6-7-16-10(8-15)2-3-11(16)17/h9-10H,2-8H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid has a molecular weight of 283.33 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 82863781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).