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

C12H13F3N2O2 — CID 166025525

IUPAC(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCc1cnc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)nc1
InChIInChI=1S/C12H13F3N2O2/c1-7-5-16-10(17-6-7)8(4-9(18)19)11(2-3-11)12(13,14)15/h5-6,8H,2-4H2,1H3,(H,18,19)/t8-/m1/s1
InChIKeyXVMZNUCVJDWNJF-MRVPVSSYSA-N
MW274.24 g/mol
LogP2.69
Rot. Bonds4

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

(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (PubChem CID 166025525) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is (3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
PubChem CID166025525
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
SMILESCc1cnc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)nc1
InChIInChI=1S/C12H13F3N2O2/c1-7-5-16-10(17-6-7)8(4-9(18)19)11(2-3-11)12(13,14)15/h5-6,8H,2-4H2,1H3,(H,18,19)/t8-/m1/s1
InChIKeyXVMZNUCVJDWNJF-MRVPVSSYSA-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 (3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The IUPAC name of (3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (CID 166025525) is (3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.
What is the SMILES notation for (3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The canonical SMILES for (3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is Cc1cnc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)nc1.
What is the InChIKey of (3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
The InChIKey is XVMZNUCVJDWNJF-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-7-5-16-10(17-6-7)8(4-9(18)19)11(2-3-11)12(13,14)15/h5-6,8H,2-4H2,1H3,(H,18,19)/t8-/m1/s1.
What are the key properties of (3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?
(3S)-3-(5-methylpyrimidin-2-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 (3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is sourced from PubChem (CID 166025525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).