methyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate

C8H14F3NO3S — CID 106429028

IUPACmethyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
SMILESCOC(=O)C(C)(O)CNCCSC(F)(F)F
InChIInChI=1S/C8H14F3NO3S/c1-7(14,6(13)15-2)5-12-3-4-16-8(9,10)11/h12,14H,3-5H2,1-2H3
InChIKeyTZSYWEMUXAGPTP-UHFFFAOYSA-N
MW261.26 g/mol
LogP0.75
Rot. Bonds6

About methyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate

methyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate (PubChem CID 106429028) has the molecular formula C8H14F3NO3S and a molecular weight of 261.26 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
PubChem CID106429028
Molecular FormulaC8H14F3NO3S
Molecular Weight261.26 g/mol
Exact Mass261.06
IUPAC Namemethyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
SMILESCOC(=O)C(C)(O)CNCCSC(F)(F)F
InChIInChI=1S/C8H14F3NO3S/c1-7(14,6(13)15-2)5-12-3-4-16-8(9,10)11/h12,14H,3-5H2,1-2H3
InChIKeyTZSYWEMUXAGPTP-UHFFFAOYSA-N
XLogP0.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-2-methyl-3-(pent-3-ynylamino)propanoate
CID 116643935
methyl 2-hydroxy-2-methyl-3-(4-methylpentylamino)propanoate
CID 104644089
3,3-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol
CID 106146928
methyl 2-hydroxy-3-[[3-(2-methoxyethylamino)-3-oxopropyl]amino]-2-methylpropanoate
CID 104645029
methyl 2-hydroxy-2-methyl-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]propanoate
CID 104645030
propan-2-yl 2-[2-(trifluoromethylsulfanyl)ethylamino]acetate
CID 106429252
methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate
CID 106427471
methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
CID 116615466
N-ethyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetamide
CID 116615399
methyl 2-hydroxy-2-methyl-3-(2-methylbutylamino)propanoate
CID 104644413
methyl 2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate
CID 104644043
N-methoxy-2-(trifluoromethylsulfanyl)ethanamine
CID 116615600

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate?
The IUPAC name of methyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate (CID 106429028) is methyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate?
The canonical SMILES for methyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate is COC(=O)C(C)(O)CNCCSC(F)(F)F.
What is the InChIKey of methyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate?
The InChIKey is TZSYWEMUXAGPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO3S/c1-7(14,6(13)15-2)5-12-3-4-16-8(9,10)11/h12,14H,3-5H2,1-2H3.
What are the key properties of methyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate?
methyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate has a molecular weight of 261.26 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propanoate is sourced from PubChem (CID 106429028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).