(2R)-2-(3-fluoro-4-pyrimidin-5-ylphenyl)butanoic acid

C14H13FN2O2 — CID 166638138

IUPAC(2R)-2-(3-fluoro-4-pyrimidin-5-ylphenyl)butanoic acid
SMILESCC[C@@H](C(=O)O)c1ccc(-c2cncnc2)c(F)c1
InChIInChI=1S/C14H13FN2O2/c1-2-11(14(18)19)9-3-4-12(13(15)5-9)10-6-16-8-17-7-10/h3-8,11H,2H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyLKTIRPQROJRUNF-LLVKDONJSA-N
MW260.27 g/mol
LogP2.86
Rot. Bonds4

About (2R)-2-(3-fluoro-4-pyrimidin-5-ylphenyl)butanoic acid

(2R)-2-(3-fluoro-4-pyrimidin-5-ylphenyl)butanoic acid (PubChem CID 166638138) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is (2R)-2-(3-fluoro-4-pyrimidin-5-ylphenyl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-fluoro-4-pyrimidin-5-ylphenyl)butanoic acid
PubChem CID166638138
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name(2R)-2-(3-fluoro-4-pyrimidin-5-ylphenyl)butanoic acid
SMILESCC[C@@H](C(=O)O)c1ccc(-c2cncnc2)c(F)c1
InChIInChI=1S/C14H13FN2O2/c1-2-11(14(18)19)9-3-4-12(13(15)5-9)10-6-16-8-17-7-10/h3-8,11H,2H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyLKTIRPQROJRUNF-LLVKDONJSA-N
XLogP2.86
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-fluoro-4-pyrimidin-5-ylphenyl)butanoic acid?
The IUPAC name of (2R)-2-(3-fluoro-4-pyrimidin-5-ylphenyl)butanoic acid (CID 166638138) is (2R)-2-(3-fluoro-4-pyrimidin-5-ylphenyl)butanoic acid.
What is the SMILES notation for (2R)-2-(3-fluoro-4-pyrimidin-5-ylphenyl)butanoic acid?
The canonical SMILES for (2R)-2-(3-fluoro-4-pyrimidin-5-ylphenyl)butanoic acid is CC[C@@H](C(=O)O)c1ccc(-c2cncnc2)c(F)c1.
What is the InChIKey of (2R)-2-(3-fluoro-4-pyrimidin-5-ylphenyl)butanoic acid?
The InChIKey is LKTIRPQROJRUNF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H13FN2O2/c1-2-11(14(18)19)9-3-4-12(13(15)5-9)10-6-16-8-17-7-10/h3-8,11H,2H2,1H3,(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-(3-fluoro-4-pyrimidin-5-ylphenyl)butanoic acid?
(2R)-2-(3-fluoro-4-pyrimidin-5-ylphenyl)butanoic acid has a molecular weight of 260.27 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-fluoro-4-pyrimidin-5-ylphenyl)butanoic acid is sourced from PubChem (CID 166638138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).