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

C12H13F3N2O2 — CID 165405186

IUPAC(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCc1ncc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C12H13F3N2O2/c1-7-16-5-8(6-17-7)9(4-10(18)19)11(2-3-11)12(13,14)15/h5-6,9H,2-4H2,1H3,(H,18,19)/t9-/m1/s1
InChIKeyDHFMMDIXEUOBKJ-SECBINFHSA-N
MW274.24 g/mol
LogP2.69
Rot. Bonds4

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

(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (PubChem CID 165405186) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is (3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
PubChem CID165405186
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCc1ncc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C12H13F3N2O2/c1-7-16-5-8(6-17-7)9(4-10(18)19)11(2-3-11)12(13,14)15/h5-6,9H,2-4H2,1H3,(H,18,19)/t9-/m1/s1
InChIKeyDHFMMDIXEUOBKJ-SECBINFHSA-N
XLogP2.69
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The IUPAC name of (3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (CID 165405186) is (3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.
What is the SMILES notation for (3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The canonical SMILES for (3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is Cc1ncc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)cn1.
What is the InChIKey of (3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The InChIKey is DHFMMDIXEUOBKJ-SECBINFHSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-7-16-5-8(6-17-7)9(4-10(18)19)11(2-3-11)12(13,14)15/h5-6,9H,2-4H2,1H3,(H,18,19)/t9-/m1/s1.
What are the key properties of (3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid has a molecular weight of 274.24 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is sourced from PubChem (CID 165405186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).