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

C12H17N3O4 — CID 136958932

IUPAC3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C12H17N3O4/c16-11-7-10(13-8-14-11)15-4-1-9(2-5-15)19-6-3-12(17)18/h7-9H,1-6H2,(H,17,18)(H,13,14,16)
InChIKeyCKDLSOVFCQMZJO-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.23
Rot. Bonds5

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

3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid (PubChem CID 136958932) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid
PubChem CID136958932
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C12H17N3O4/c16-11-7-10(13-8-14-11)15-4-1-9(2-5-15)19-6-3-12(17)18/h7-9H,1-6H2,(H,17,18)(H,13,14,16)
InChIKeyCKDLSOVFCQMZJO-UHFFFAOYSA-N
XLogP0.23
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid (CID 136958932) is 3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid is O=C(O)CCOC1CCN(c2cc(=O)[nH]cn2)CC1.
What is the InChIKey of 3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is CKDLSOVFCQMZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c16-11-7-10(13-8-14-11)15-4-1-9(2-5-15)19-6-3-12(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-4-yl]oxypropanoic acid?
3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 267.28 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 136958932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).