3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid

C16H17FN2O3 — CID 123193569

IUPAC3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid
SMILESCC(C)Oc1ncc(C(CC(=O)O)c2ccc(F)cc2)cn1
InChIInChI=1S/C16H17FN2O3/c1-10(2)22-16-18-8-12(9-19-16)14(7-15(20)21)11-3-5-13(17)6-4-11/h3-6,8-10,14H,7H2,1-2H3,(H,20,21)
InChIKeyODAXSGJTEXHKIT-UHFFFAOYSA-N
MW304.32 g/mol
LogP3.01
Rot. Bonds6

About 3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid

3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid (PubChem CID 123193569) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid
PubChem CID123193569
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid
SMILESCC(C)Oc1ncc(C(CC(=O)O)c2ccc(F)cc2)cn1
InChIInChI=1S/C16H17FN2O3/c1-10(2)22-16-18-8-12(9-19-16)14(7-15(20)21)11-3-5-13(17)6-4-11/h3-6,8-10,14H,7H2,1-2H3,(H,20,21)
InChIKeyODAXSGJTEXHKIT-UHFFFAOYSA-N
XLogP3.01
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid (CID 123193569) is 3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid is CC(C)Oc1ncc(C(CC(=O)O)c2ccc(F)cc2)cn1.
What is the InChIKey of 3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid?
The InChIKey is ODAXSGJTEXHKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-10(2)22-16-18-8-12(9-19-16)14(7-15(20)21)11-3-5-13(17)6-4-11/h3-6,8-10,14H,7H2,1-2H3,(H,20,21).
What are the key properties of 3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid?
3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid has a molecular weight of 304.32 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 123193569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).