methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate

C14H14F3NO3S — CID 103598227

IUPACmethyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C=Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H14F3NO3S/c1-9(13(20)21-2)18-12(19)8-5-10-3-6-11(7-4-10)22-14(15,16)17/h3-9H,1-2H3,(H,18,19)/t9-/m0/s1
InChIKeyOQBSKASTZISTET-VIFPVBQESA-N
MW333.33 g/mol
LogP2.99
Rot. Bonds5

About methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate

methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate (PubChem CID 103598227) has the molecular formula C14H14F3NO3S and a molecular weight of 333.33 g/mol. Its IUPAC name is methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate
PubChem CID103598227
Molecular FormulaC14H14F3NO3S
Molecular Weight333.33 g/mol
Exact Mass333.06
IUPAC Namemethyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C=Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H14F3NO3S/c1-9(13(20)21-2)18-12(19)8-5-10-3-6-11(7-4-10)22-14(15,16)17/h3-9H,1-2H3,(H,18,19)/t9-/m0/s1
InChIKeyOQBSKASTZISTET-VIFPVBQESA-N
XLogP2.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate
CID 75927189
diethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate
CID 41190946
methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate
CID 115343095
methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate
CID 113257899
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
CID 76872215
2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide
CID 134012371
(E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 134026389
methyl 2-[3-(furan-2-yl)prop-2-enoylamino]propanoate
CID 60637985
(E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 134026287
(E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 55531534
methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate
CID 60637866
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940535

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate (CID 103598227) is methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate is COC(=O)[C@H](C)NC(=O)C=Cc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate?
The InChIKey is OQBSKASTZISTET-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14F3NO3S/c1-9(13(20)21-2)18-12(19)8-5-10-3-6-11(7-4-10)22-14(15,16)17/h3-9H,1-2H3,(H,18,19)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate?
methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate has a molecular weight of 333.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate is sourced from PubChem (CID 103598227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).