4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid

C12H17N3O3 — CID 136958851

IUPAC4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C12H17N3O3/c1-2-12(11(17)18)3-5-15(6-4-12)9-7-10(16)14-8-13-9/h7-8H,2-6H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyMWUGVAPDEVZHSD-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.85
Rot. Bonds3

About 4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid

4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid (PubChem CID 136958851) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
PubChem CID136958851
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C12H17N3O3/c1-2-12(11(17)18)3-5-15(6-4-12)9-7-10(16)14-8-13-9/h7-8H,2-6H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyMWUGVAPDEVZHSD-UHFFFAOYSA-N
XLogP0.85
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
The IUPAC name of 4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid (CID 136958851) is 4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(c2cc(=O)[nH]cn2)CC1.
What is the InChIKey of 4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
The InChIKey is MWUGVAPDEVZHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-12(11(17)18)3-5-15(6-4-12)9-7-10(16)14-8-13-9/h7-8H,2-6H2,1H3,(H,17,18)(H,13,14,16).
What are the key properties of 4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 136958851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).