3-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]propanoic acid

C13H19N3O2 — CID 62959980

IUPAC3-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]propanoic acid
SMILESCc1ccnc(N2CCC(CCC(=O)O)CC2)n1
InChIInChI=1S/C13H19N3O2/c1-10-4-7-14-13(15-10)16-8-5-11(6-9-16)2-3-12(17)18/h4,7,11H,2-3,5-6,8-9H2,1H3,(H,17,18)
InChIKeyZWFBKIJWURGRIR-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.87
Rot. Bonds4

About 3-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]propanoic acid

3-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]propanoic acid (PubChem CID 62959980) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]propanoic acid
PubChem CID62959980
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]propanoic acid
SMILESCc1ccnc(N2CCC(CCC(=O)O)CC2)n1
InChIInChI=1S/C13H19N3O2/c1-10-4-7-14-13(15-10)16-8-5-11(6-9-16)2-3-12(17)18/h4,7,11H,2-3,5-6,8-9H2,1H3,(H,17,18)
InChIKeyZWFBKIJWURGRIR-UHFFFAOYSA-N
XLogP1.87
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]propanoic acid (CID 62959980) is 3-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]propanoic acid is Cc1ccnc(N2CCC(CCC(=O)O)CC2)n1.
What is the InChIKey of 3-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]propanoic acid?
The InChIKey is ZWFBKIJWURGRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10-4-7-14-13(15-10)16-8-5-11(6-9-16)2-3-12(17)18/h4,7,11H,2-3,5-6,8-9H2,1H3,(H,17,18).
What are the key properties of 3-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]propanoic acid?
3-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 62959980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).