3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid

C15H21N3O3 — CID 66509805

IUPAC3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid
SMILESCC(=O)N1CCC(c2cc(CCC(=O)O)nc(C)n2)CC1
InChIInChI=1S/C15H21N3O3/c1-10-16-13(3-4-15(20)21)9-14(17-10)12-5-7-18(8-6-12)11(2)19/h9,12H,3-8H2,1-2H3,(H,20,21)
InChIKeyZKOWALILLGVQIQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.53
Rot. Bonds4

About 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid

3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid (PubChem CID 66509805) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid
PubChem CID66509805
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid
SMILESCC(=O)N1CCC(c2cc(CCC(=O)O)nc(C)n2)CC1
InChIInChI=1S/C15H21N3O3/c1-10-16-13(3-4-15(20)21)9-14(17-10)12-5-7-18(8-6-12)11(2)19/h9,12H,3-8H2,1-2H3,(H,20,21)
InChIKeyZKOWALILLGVQIQ-UHFFFAOYSA-N
XLogP1.53
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid?
The IUPAC name of 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid (CID 66509805) is 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid?
The canonical SMILES for 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid is CC(=O)N1CCC(c2cc(CCC(=O)O)nc(C)n2)CC1.
What is the InChIKey of 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid?
The InChIKey is ZKOWALILLGVQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10-16-13(3-4-15(20)21)9-14(17-10)12-5-7-18(8-6-12)11(2)19/h9,12H,3-8H2,1-2H3,(H,20,21).
What are the key properties of 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid?
3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 66509805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).