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

C13H21N3O5 — CID 103159795

IUPAC3-methoxy-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
SMILESCOC(CNC(=O)N1CCN2C(=O)CCC2C1)CC(=O)O
InChIInChI=1S/C13H21N3O5/c1-21-10(6-12(18)19)7-14-13(20)15-4-5-16-9(8-15)2-3-11(16)17/h9-10H,2-8H2,1H3,(H,14,20)(H,18,19)
InChIKeyMRAYRTCBVOIOFU-UHFFFAOYSA-N
MW299.33 g/mol
LogP-0.51
Rot. Bonds5

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

3-methoxy-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid (PubChem CID 103159795) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-methoxy-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
PubChem CID103159795
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name3-methoxy-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
SMILESCOC(CNC(=O)N1CCN2C(=O)CCC2C1)CC(=O)O
InChIInChI=1S/C13H21N3O5/c1-21-10(6-12(18)19)7-14-13(20)15-4-5-16-9(8-15)2-3-11(16)17/h9-10H,2-8H2,1H3,(H,14,20)(H,18,19)
InChIKeyMRAYRTCBVOIOFU-UHFFFAOYSA-N
XLogP-0.51
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methoxy-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

4-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3-methoxybutanoic acid
CID 103158808
3-methoxy-4-[(3-methoxy-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 103160151
2-methyl-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 82863781
4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-3-methoxybutanoic acid
CID 103159409
3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 103159678
4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-methoxybutanoic acid
CID 103159359
N-benzyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 103876130
3-methoxy-4-[(2-methylthiomorpholine-4-carbonyl)amino]butanoic acid
CID 103160015
2-acetyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 58166183
4-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]-3-methoxybutanoic acid
CID 106836750
(2R)-4-methylsulfanyl-2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 104910523
3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid
CID 103159285

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid (CID 103159795) is 3-methoxy-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 3-methoxy-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid is COC(CNC(=O)N1CCN2C(=O)CCC2C1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
The InChIKey is MRAYRTCBVOIOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-21-10(6-12(18)19)7-14-13(20)15-4-5-16-9(8-15)2-3-11(16)17/h9-10H,2-8H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 3-methoxy-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid?
3-methoxy-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid has a molecular weight of 299.33 g/mol, XLogP of -0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 103159795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).