3-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid

C12H17N3O3 — CID 136958867

IUPAC3-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C12H17N3O3/c1-2-12(11(17)18)4-3-5-15(7-12)9-6-10(16)14-8-13-9/h6,8H,2-5,7H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyCLQLDSMOVCRURY-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.85
Rot. Bonds3

About 3-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid

3-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid (PubChem CID 136958867) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
PubChem CID136958867
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C12H17N3O3/c1-2-12(11(17)18)4-3-5-15(7-12)9-6-10(16)14-8-13-9/h6,8H,2-5,7H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyCLQLDSMOVCRURY-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 3-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid (CID 136958867) is 3-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(c2cc(=O)[nH]cn2)C1.
What is the InChIKey of 3-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid?
The InChIKey is CLQLDSMOVCRURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-12(11(17)18)4-3-5-15(7-12)9-6-10(16)14-8-13-9/h6,8H,2-5,7H2,1H3,(H,17,18)(H,13,14,16).
What are the key properties of 3-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid?
3-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-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 3-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 136958867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).