methyl (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate

C14H17F3N2O3 — CID 59411189

IUPACmethyl (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1CCCC1)n1cc(C(F)(F)F)ncc1=O
InChIInChI=1S/C14H17F3N2O3/c1-22-13(21)10(6-9-4-2-3-5-9)19-8-11(14(15,16)17)18-7-12(19)20/h7-10H,2-6H2,1H3/t10-/m0/s1
InChIKeyGPRJYJJXLKSJQF-JTQLQIEISA-N
MW318.30 g/mol
LogP2.56
Rot. Bonds4

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

methyl (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate (PubChem CID 59411189) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is methyl (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate
PubChem CID59411189
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Namemethyl (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1CCCC1)n1cc(C(F)(F)F)ncc1=O
InChIInChI=1S/C14H17F3N2O3/c1-22-13(21)10(6-9-4-2-3-5-9)19-8-11(14(15,16)17)18-7-12(19)20/h7-10H,2-6H2,1H3/t10-/m0/s1
InChIKeyGPRJYJJXLKSJQF-JTQLQIEISA-N
XLogP2.56
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate?
The IUPAC name of methyl (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate (CID 59411189) is methyl (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate?
The canonical SMILES for methyl (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate is COC(=O)[C@H](CC1CCCC1)n1cc(C(F)(F)F)ncc1=O.
What is the InChIKey of methyl (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate?
The InChIKey is GPRJYJJXLKSJQF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-22-13(21)10(6-9-4-2-3-5-9)19-8-11(14(15,16)17)18-7-12(19)20/h7-10H,2-6H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate?
methyl (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate has a molecular weight of 318.30 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-cyclopentyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate is sourced from PubChem (CID 59411189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).