3-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperazin-1-yl]propanoic acid

C14H22N4O3 — CID 62939431

IUPAC3-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperazin-1-yl]propanoic acid
SMILESCC(C)n1ccnc(N2CCN(CCC(=O)O)CC2)c1=O
InChIInChI=1S/C14H22N4O3/c1-11(2)18-6-4-15-13(14(18)21)17-9-7-16(8-10-17)5-3-12(19)20/h4,6,11H,3,5,7-10H2,1-2H3,(H,19,20)
InChIKeyRVYLIXZXZUBBKG-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.42
Rot. Bonds5

About 3-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperazin-1-yl]propanoic acid

3-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperazin-1-yl]propanoic acid (PubChem CID 62939431) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperazin-1-yl]propanoic acid
PubChem CID62939431
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name3-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperazin-1-yl]propanoic acid
SMILESCC(C)n1ccnc(N2CCN(CCC(=O)O)CC2)c1=O
InChIInChI=1S/C14H22N4O3/c1-11(2)18-6-4-15-13(14(18)21)17-9-7-16(8-10-17)5-3-12(19)20/h4,6,11H,3,5,7-10H2,1-2H3,(H,19,20)
InChIKeyRVYLIXZXZUBBKG-UHFFFAOYSA-N
XLogP0.42
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperazin-1-yl]propanoic acid (CID 62939431) is 3-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperazin-1-yl]propanoic acid is CC(C)n1ccnc(N2CCN(CCC(=O)O)CC2)c1=O.
What is the InChIKey of 3-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperazin-1-yl]propanoic acid?
The InChIKey is RVYLIXZXZUBBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-11(2)18-6-4-15-13(14(18)21)17-9-7-16(8-10-17)5-3-12(19)20/h4,6,11H,3,5,7-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperazin-1-yl]propanoic acid?
3-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperazin-1-yl]propanoic acid has a molecular weight of 294.36 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62939431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).