3-[4-(6-methoxycarbonylpyrazin-2-yl)piperazin-1-yl]propanoic acid

C13H18N4O4 — CID 66454587

IUPAC3-[4-(6-methoxycarbonylpyrazin-2-yl)piperazin-1-yl]propanoic acid
SMILESCOC(=O)c1cncc(N2CCN(CCC(=O)O)CC2)n1
InChIInChI=1S/C13H18N4O4/c1-21-13(20)10-8-14-9-11(15-10)17-6-4-16(5-7-17)3-2-12(18)19/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyNDDQQZQTGMAOIW-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.14
Rot. Bonds5

About 3-[4-(6-methoxycarbonylpyrazin-2-yl)piperazin-1-yl]propanoic acid

3-[4-(6-methoxycarbonylpyrazin-2-yl)piperazin-1-yl]propanoic acid (PubChem CID 66454587) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[4-(6-methoxycarbonylpyrazin-2-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(6-methoxycarbonylpyrazin-2-yl)piperazin-1-yl]propanoic acid
PubChem CID66454587
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name3-[4-(6-methoxycarbonylpyrazin-2-yl)piperazin-1-yl]propanoic acid
SMILESCOC(=O)c1cncc(N2CCN(CCC(=O)O)CC2)n1
InChIInChI=1S/C13H18N4O4/c1-21-13(20)10-8-14-9-11(15-10)17-6-4-16(5-7-17)3-2-12(18)19/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyNDDQQZQTGMAOIW-UHFFFAOYSA-N
XLogP-0.14
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-methoxycarbonylpyrazin-2-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(6-methoxycarbonylpyrazin-2-yl)piperazin-1-yl]propanoic acid (CID 66454587) is 3-[4-(6-methoxycarbonylpyrazin-2-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(6-methoxycarbonylpyrazin-2-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(6-methoxycarbonylpyrazin-2-yl)piperazin-1-yl]propanoic acid is COC(=O)c1cncc(N2CCN(CCC(=O)O)CC2)n1.
What is the InChIKey of 3-[4-(6-methoxycarbonylpyrazin-2-yl)piperazin-1-yl]propanoic acid?
The InChIKey is NDDQQZQTGMAOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-21-13(20)10-8-14-9-11(15-10)17-6-4-16(5-7-17)3-2-12(18)19/h8-9H,2-7H2,1H3,(H,18,19).
What are the key properties of 3-[4-(6-methoxycarbonylpyrazin-2-yl)piperazin-1-yl]propanoic acid?
3-[4-(6-methoxycarbonylpyrazin-2-yl)piperazin-1-yl]propanoic acid has a molecular weight of 294.31 g/mol, XLogP of -0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-methoxycarbonylpyrazin-2-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 66454587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).