methyl (2S)-4-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pentanoate

C12H16F3N3O2 — CID 166284171

IUPACmethyl (2S)-4-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)Nc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C12H16F3N3O2/c1-7(2)4-8(11(19)20-3)18-10-6-16-9(5-17-10)12(13,14)15/h5-8H,4H2,1-3H3,(H,17,18)/t8-/m0/s1
InChIKeyYLOWRJXANQYOOO-QMMMGPOBSA-N
MW291.27 g/mol
LogP2.49
Rot. Bonds5

About methyl (2S)-4-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pentanoate

methyl (2S)-4-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pentanoate (PubChem CID 166284171) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pentanoate
PubChem CID166284171
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Namemethyl (2S)-4-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)Nc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C12H16F3N3O2/c1-7(2)4-8(11(19)20-3)18-10-6-16-9(5-17-10)12(13,14)15/h5-8H,4H2,1-3H3,(H,17,18)/t8-/m0/s1
InChIKeyYLOWRJXANQYOOO-QMMMGPOBSA-N
XLogP2.49
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pentanoate (CID 166284171) is methyl (2S)-4-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pentanoate is COC(=O)[C@H](CC(C)C)Nc1cnc(C(F)(F)F)cn1.
What is the InChIKey of methyl (2S)-4-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pentanoate?
The InChIKey is YLOWRJXANQYOOO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-7(2)4-8(11(19)20-3)18-10-6-16-9(5-17-10)12(13,14)15/h5-8H,4H2,1-3H3,(H,17,18)/t8-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pentanoate has a molecular weight of 291.27 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pentanoate is sourced from PubChem (CID 166284171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).