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

C13H19N3O5 — CID 136958934

IUPAC3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid
SMILESCOc1c(N2CCC(OCCC(=O)O)CC2)nc[nH]c1=O
InChIInChI=1S/C13H19N3O5/c1-20-11-12(14-8-15-13(11)19)16-5-2-9(3-6-16)21-7-4-10(17)18/h8-9H,2-7H2,1H3,(H,17,18)(H,14,15,19)
InChIKeyLCJBWQYBXVWSCB-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.24
Rot. Bonds6

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

3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid (PubChem CID 136958934) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid
PubChem CID136958934
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid
SMILESCOc1c(N2CCC(OCCC(=O)O)CC2)nc[nH]c1=O
InChIInChI=1S/C13H19N3O5/c1-20-11-12(14-8-15-13(11)19)16-5-2-9(3-6-16)21-7-4-10(17)18/h8-9H,2-7H2,1H3,(H,17,18)(H,14,15,19)
InChIKeyLCJBWQYBXVWSCB-UHFFFAOYSA-N
XLogP0.24
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid (CID 136958934) is 3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid is COc1c(N2CCC(OCCC(=O)O)CC2)nc[nH]c1=O.
What is the InChIKey of 3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is LCJBWQYBXVWSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-20-11-12(14-8-15-13(11)19)16-5-2-9(3-6-16)21-7-4-10(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-4-yl]oxypropanoic acid?
3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 297.31 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 136958934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).