methyl (2S)-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate

C12H13F3N2O4 — CID 87040189

IUPACmethyl (2S)-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Cn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C12H13F3N2O4/c1-7(11(20)21-2)16-9(18)6-17-5-3-4-8(10(17)19)12(13,14)15/h3-5,7H,6H2,1-2H3,(H,16,18)/t7-/m0/s1
InChIKeyHRIWNOFXYNEJMU-ZETCQYMHSA-N
MW306.24 g/mol
LogP0.54
Rot. Bonds4

About methyl (2S)-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate

methyl (2S)-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate (PubChem CID 87040189) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate
PubChem CID87040189
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Namemethyl (2S)-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Cn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C12H13F3N2O4/c1-7(11(20)21-2)16-9(18)6-17-5-3-4-8(10(17)19)12(13,14)15/h3-5,7H,6H2,1-2H3,(H,16,18)/t7-/m0/s1
InChIKeyHRIWNOFXYNEJMU-ZETCQYMHSA-N
XLogP0.54
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate (CID 87040189) is methyl (2S)-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)Cn1cccc(C(F)(F)F)c1=O.
What is the InChIKey of methyl (2S)-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate?
The InChIKey is HRIWNOFXYNEJMU-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-7(11(20)21-2)16-9(18)6-17-5-3-4-8(10(17)19)12(13,14)15/h3-5,7H,6H2,1-2H3,(H,16,18)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate?
methyl (2S)-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate has a molecular weight of 306.24 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate is sourced from PubChem (CID 87040189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).