3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid

C13H19N3O4 — CID 136958689

IUPAC3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid
SMILESCOc1c(N2CCCC(CCC(=O)O)C2)nc[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-20-11-12(14-8-15-13(11)19)16-6-2-3-9(7-16)4-5-10(17)18/h8-9H,2-7H2,1H3,(H,17,18)(H,14,15,19)
InChIKeyNWJKQUIKXAGVPT-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.86
Rot. Bonds5

About 3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid

3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid (PubChem CID 136958689) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid
PubChem CID136958689
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid
SMILESCOc1c(N2CCCC(CCC(=O)O)C2)nc[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-20-11-12(14-8-15-13(11)19)16-6-2-3-9(7-16)4-5-10(17)18/h8-9H,2-7H2,1H3,(H,17,18)(H,14,15,19)
InChIKeyNWJKQUIKXAGVPT-UHFFFAOYSA-N
XLogP0.86
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid (CID 136958689) is 3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid is COc1c(N2CCCC(CCC(=O)O)C2)nc[nH]c1=O.
What is the InChIKey of 3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid?
The InChIKey is NWJKQUIKXAGVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-20-11-12(14-8-15-13(11)19)16-6-2-3-9(7-16)4-5-10(17)18/h8-9H,2-7H2,1H3,(H,17,18)(H,14,15,19).
What are the key properties of 3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid?
3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 136958689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).