ethyl 2-[2-methylsulfonylethyl-(2,2,2-trifluoroacetyl)amino]acetate

C9H14F3NO5S — CID 22609755

IUPACethyl 2-[2-methylsulfonylethyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCOC(=O)CN(CCS(C)(=O)=O)C(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO5S/c1-3-18-7(14)6-13(4-5-19(2,16)17)8(15)9(10,11)12/h3-6H2,1-2H3
InChIKeyFVNQYTKYRSLDHJ-UHFFFAOYSA-N
MW305.27 g/mol
LogP-0.01
Rot. Bonds6

About ethyl 2-[2-methylsulfonylethyl-(2,2,2-trifluoroacetyl)amino]acetate

ethyl 2-[2-methylsulfonylethyl-(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 22609755) has the molecular formula C9H14F3NO5S and a molecular weight of 305.27 g/mol. Its IUPAC name is ethyl 2-[2-methylsulfonylethyl-(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methylsulfonylethyl-(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID22609755
Molecular FormulaC9H14F3NO5S
Molecular Weight305.27 g/mol
Exact Mass305.05
IUPAC Nameethyl 2-[2-methylsulfonylethyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCOC(=O)CN(CCS(C)(=O)=O)C(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO5S/c1-3-18-7(14)6-13(4-5-19(2,16)17)8(15)9(10,11)12/h3-6H2,1-2H3
InChIKeyFVNQYTKYRSLDHJ-UHFFFAOYSA-N
XLogP-0.01
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methylsulfonylethyl-(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of ethyl 2-[2-methylsulfonylethyl-(2,2,2-trifluoroacetyl)amino]acetate (CID 22609755) is ethyl 2-[2-methylsulfonylethyl-(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for ethyl 2-[2-methylsulfonylethyl-(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for ethyl 2-[2-methylsulfonylethyl-(2,2,2-trifluoroacetyl)amino]acetate is CCOC(=O)CN(CCS(C)(=O)=O)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[2-methylsulfonylethyl-(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is FVNQYTKYRSLDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO5S/c1-3-18-7(14)6-13(4-5-19(2,16)17)8(15)9(10,11)12/h3-6H2,1-2H3.
What are the key properties of ethyl 2-[2-methylsulfonylethyl-(2,2,2-trifluoroacetyl)amino]acetate?
ethyl 2-[2-methylsulfonylethyl-(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 305.27 g/mol, XLogP of -0.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methylsulfonylethyl-(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 22609755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).