1-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid

C12H14FN3O5 — CID 63557587

IUPAC1-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Cn2cc(F)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C12H14FN3O5/c13-8-5-16(12(21)14-10(8)18)6-9(17)15-3-1-7(2-4-15)11(19)20/h5,7H,1-4,6H2,(H,19,20)(H,14,18,21)
InChIKeyITYRTFPDTINRML-UHFFFAOYSA-N
MW299.26 g/mol
LogP-1.00
Rot. Bonds3

About 1-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid

1-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid (PubChem CID 63557587) has the molecular formula C12H14FN3O5 and a molecular weight of 299.26 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid
PubChem CID63557587
Molecular FormulaC12H14FN3O5
Molecular Weight299.26 g/mol
Exact Mass299.09
IUPAC Name1-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Cn2cc(F)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C12H14FN3O5/c13-8-5-16(12(21)14-10(8)18)6-9(17)15-3-1-7(2-4-15)11(19)20/h5,7H,1-4,6H2,(H,19,20)(H,14,18,21)
InChIKeyITYRTFPDTINRML-UHFFFAOYSA-N
XLogP-1.00
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid (CID 63557587) is 1-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)Cn2cc(F)c(=O)[nH]c2=O)CC1.
What is the InChIKey of 1-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid?
The InChIKey is ITYRTFPDTINRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O5/c13-8-5-16(12(21)14-10(8)18)6-9(17)15-3-1-7(2-4-15)11(19)20/h5,7H,1-4,6H2,(H,19,20)(H,14,18,21).
What are the key properties of 1-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid?
1-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid has a molecular weight of 299.26 g/mol, XLogP of -1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 63557587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).