methyl (2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate

C12H13F3N2O3 — CID 664221

IUPACmethyl (2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O3/c1-7(10(18)20-2)16-11(19)17-9-5-3-4-8(6-9)12(13,14)15/h3-7H,1-2H3,(H2,16,17,19)/t7-/m0/s1
InChIKeyWXDGPHBSXYFQPJ-ZETCQYMHSA-N
MW290.24 g/mol
LogP2.39
Rot. Bonds3

About methyl (2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate

methyl (2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate (PubChem CID 664221) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is methyl (2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate
PubChem CID664221
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Namemethyl (2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O3/c1-7(10(18)20-2)16-11(19)17-9-5-3-4-8(6-9)12(13,14)15/h3-7H,1-2H3,(H2,16,17,19)/t7-/m0/s1
InChIKeyWXDGPHBSXYFQPJ-ZETCQYMHSA-N
XLogP2.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate (CID 664221) is methyl (2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate is COC(=O)[C@H](C)NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
The InChIKey is WXDGPHBSXYFQPJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-7(10(18)20-2)16-11(19)17-9-5-3-4-8(6-9)12(13,14)15/h3-7H,1-2H3,(H2,16,17,19)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
methyl (2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate has a molecular weight of 290.24 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 664221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).