3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]propanoic acid

C12H17N3O3 — CID 136958736

IUPAC3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1c1cc(=O)[nH]cn1
InChIInChI=1S/C12H17N3O3/c16-11-7-10(13-8-14-11)15-6-2-1-3-9(15)4-5-12(17)18/h7-9H,1-6H2,(H,17,18)(H,13,14,16)
InChIKeyDSLKVFNZECZXPS-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.99
Rot. Bonds4

About 3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]propanoic acid

3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]propanoic acid (PubChem CID 136958736) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]propanoic acid
PubChem CID136958736
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1c1cc(=O)[nH]cn1
InChIInChI=1S/C12H17N3O3/c16-11-7-10(13-8-14-11)15-6-2-1-3-9(15)4-5-12(17)18/h7-9H,1-6H2,(H,17,18)(H,13,14,16)
InChIKeyDSLKVFNZECZXPS-UHFFFAOYSA-N
XLogP0.99
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]propanoic acid (CID 136958736) is 3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]propanoic acid is O=C(O)CCC1CCCCN1c1cc(=O)[nH]cn1.
What is the InChIKey of 3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]propanoic acid?
The InChIKey is DSLKVFNZECZXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-11-7-10(13-8-14-11)15-6-2-1-3-9(15)4-5-12(17)18/h7-9H,1-6H2,(H,17,18)(H,13,14,16).
What are the key properties of 3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]propanoic acid?
3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]propanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 136958736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).