methyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate

C11H11F4NO4S — CID 166446318

IUPACmethyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate
SMILESCOC(=O)C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C11H11F4NO4S/c1-20-10(17)6-9(7-2-4-8(12)5-3-7)16-21(18,19)11(13,14)15/h2-5,9,16H,6H2,1H3/t9-/m0/s1
InChIKeyFDMVXXKILPPCKX-VIFPVBQESA-N
MW329.27 g/mol
LogP1.87
Rot. Bonds5

About methyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate

methyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate (PubChem CID 166446318) has the molecular formula C11H11F4NO4S and a molecular weight of 329.27 g/mol. Its IUPAC name is methyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate
PubChem CID166446318
Molecular FormulaC11H11F4NO4S
Molecular Weight329.27 g/mol
Exact Mass329.03
IUPAC Namemethyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate
SMILESCOC(=O)C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C11H11F4NO4S/c1-20-10(17)6-9(7-2-4-8(12)5-3-7)16-21(18,19)11(13,14)15/h2-5,9,16H,6H2,1H3/t9-/m0/s1
InChIKeyFDMVXXKILPPCKX-VIFPVBQESA-N
XLogP1.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-(4-fluorophenyl)-3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate
CID 94651707
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 52733979
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 40917742
dimethyl (2R)-2-(4-fluorophenyl)butanedioate
CID 94675067
methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate
CID 55994917
methyl 3-(4-fluorophenyl)-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate
CID 55995564
methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 55994151
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
methyl (3R)-3-(4-fluorophenyl)-5-hydroxypentanoate
CID 11379134
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
methyl (3R)-3-(dimethylsulfamoylamino)-3-phenylpropanoate
CID 94800486

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate?
The IUPAC name of methyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate (CID 166446318) is methyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate.
What is the SMILES notation for methyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate?
The canonical SMILES for methyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate is COC(=O)C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of methyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate?
The InChIKey is FDMVXXKILPPCKX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11F4NO4S/c1-20-10(17)6-9(7-2-4-8(12)5-3-7)16-21(18,19)11(13,14)15/h2-5,9,16H,6H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate?
methyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate has a molecular weight of 329.27 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-fluorophenyl)-3-(trifluoromethylsulfonylamino)propanoate is sourced from PubChem (CID 166446318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).