3-(2-methoxypyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid

C12H13F3N2O3 — CID 165405218

IUPAC3-(2-methoxypyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCOc1ncc(C(CC(=O)O)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C12H13F3N2O3/c1-20-10-16-5-7(6-17-10)8(4-9(18)19)11(2-3-11)12(13,14)15/h5-6,8H,2-4H2,1H3,(H,18,19)
InChIKeyRIRKVUNHNUIERL-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.39
Rot. Bonds5

About 3-(2-methoxypyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid

3-(2-methoxypyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (PubChem CID 165405218) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 3-(2-methoxypyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.

Molecular Properties

Compound Name3-(2-methoxypyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
PubChem CID165405218
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name3-(2-methoxypyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCOc1ncc(C(CC(=O)O)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C12H13F3N2O3/c1-20-10-16-5-7(6-17-10)8(4-9(18)19)11(2-3-11)12(13,14)15/h5-6,8H,2-4H2,1H3,(H,18,19)
InChIKeyRIRKVUNHNUIERL-UHFFFAOYSA-N
XLogP2.39
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Pyrimidin-5-yl)propanoic acid
CID 17889103
rac-(1R,2R)-2-(2-(((tert-butoxy)carbonyl)amino)pyrimidin-5-yl)cyclopropane-1-carboxylic acid
CID 165667480
Potassium 3-(2-methoxypyrimidin-5-yl)propanoate
CID 177800250
3,3-Dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid
CID 20060707
3,3-Dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 20060749
2-(1-Methylcyclopropyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetic acid
CID 20060770
Methyl 3-[2-(trifluoromethyl)-5-pyrimidinyl]propanoate
CID 21936211
(2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 67927986
3-(2-(Trifluoromethyl)pyrimidin-5-yl)propanoic acid
CID 70102149
3-Methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 70414147
5,5-Difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 91149685
Methyl 3-[2-(fluoromethyl)pyrimidin-5-yl]propanoate
CID 117998724

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The IUPAC name of 3-(2-methoxypyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (CID 165405218) is 3-(2-methoxypyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.
What is the SMILES notation for 3-(2-methoxypyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The canonical SMILES for 3-(2-methoxypyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is COc1ncc(C(CC(=O)O)C2(C(F)(F)F)CC2)cn1.
What is the InChIKey of 3-(2-methoxypyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The InChIKey is RIRKVUNHNUIERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-20-10-16-5-7(6-17-10)8(4-9(18)19)11(2-3-11)12(13,14)15/h5-6,8H,2-4H2,1H3,(H,18,19).
What are the key properties of 3-(2-methoxypyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
3-(2-methoxypyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid has a molecular weight of 290.24 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is sourced from PubChem (CID 165405218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).