(2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoic acid

C13H15F3N2O3 — CID 59411187

IUPAC(2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoic acid
SMILESO=C(O)[C@H](CC1CCCC1)n1cc(C(F)(F)F)ncc1=O
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)10-7-18(11(19)6-17-10)9(12(20)21)5-8-3-1-2-4-8/h6-9H,1-5H2,(H,20,21)/t9-/m0/s1
InChIKeyMYXNJYXEEGDVLA-VIFPVBQESA-N
MW304.27 g/mol
LogP2.47
Rot. Bonds4

About (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoic acid

(2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoic acid (PubChem CID 59411187) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoic acid
PubChem CID59411187
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name(2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoic acid
SMILESO=C(O)[C@H](CC1CCCC1)n1cc(C(F)(F)F)ncc1=O
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)10-7-18(11(19)6-17-10)9(12(20)21)5-8-3-1-2-4-8/h6-9H,1-5H2,(H,20,21)/t9-/m0/s1
InChIKeyMYXNJYXEEGDVLA-VIFPVBQESA-N
XLogP2.47
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoic acid?
The IUPAC name of (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoic acid (CID 59411187) is (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoic acid?
The canonical SMILES for (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoic acid is O=C(O)[C@H](CC1CCCC1)n1cc(C(F)(F)F)ncc1=O.
What is the InChIKey of (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoic acid?
The InChIKey is MYXNJYXEEGDVLA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15F3N2O3/c14-13(15,16)10-7-18(11(19)6-17-10)9(12(20)21)5-8-3-1-2-4-8/h6-9H,1-5H2,(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoic acid?
(2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoic acid has a molecular weight of 304.27 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoic acid is sourced from PubChem (CID 59411187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).