methyl (2R,4S)-2-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)-1,3-thiazolidine-4-carboxylate

C9H12F3NO4S — CID 102415936

IUPACmethyl (2R,4S)-2-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C[C@@]1(C(F)(F)F)N[C@@H](C(=O)OC)CS1
InChIInChI=1S/C9H12F3NO4S/c1-16-6(14)3-8(9(10,11)12)13-5(4-18-8)7(15)17-2/h5,13H,3-4H2,1-2H3/t5-,8-/m1/s1
InChIKeyQZPLKXVAOFYFGP-SVGQVSJJSA-N
MW287.26 g/mol
LogP0.69
Rot. Bonds3

About methyl (2R,4S)-2-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)-1,3-thiazolidine-4-carboxylate

methyl (2R,4S)-2-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 102415936) has the molecular formula C9H12F3NO4S and a molecular weight of 287.26 g/mol. Its IUPAC name is methyl (2R,4S)-2-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)-1,3-thiazolidine-4-carboxylate
PubChem CID102415936
Molecular FormulaC9H12F3NO4S
Molecular Weight287.26 g/mol
Exact Mass287.04
IUPAC Namemethyl (2R,4S)-2-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)C[C@@]1(C(F)(F)F)N[C@@H](C(=O)OC)CS1
InChIInChI=1S/C9H12F3NO4S/c1-16-6(14)3-8(9(10,11)12)13-5(4-18-8)7(15)17-2/h5,13H,3-4H2,1-2H3/t5-,8-/m1/s1
InChIKeyQZPLKXVAOFYFGP-SVGQVSJJSA-N
XLogP0.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (2R,4S)-2-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)-1,3-thiazolidine-4-carboxylate (CID 102415936) is methyl (2R,4S)-2-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)-1,3-thiazolidine-4-carboxylate is COC(=O)C[C@@]1(C(F)(F)F)N[C@@H](C(=O)OC)CS1.
What is the InChIKey of methyl (2R,4S)-2-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is QZPLKXVAOFYFGP-SVGQVSJJSA-N. The full InChI is InChI=1S/C9H12F3NO4S/c1-16-6(14)3-8(9(10,11)12)13-5(4-18-8)7(15)17-2/h5,13H,3-4H2,1-2H3/t5-,8-/m1/s1.
What are the key properties of methyl (2R,4S)-2-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)-1,3-thiazolidine-4-carboxylate?
methyl (2R,4S)-2-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 287.26 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-(2-methoxy-2-oxoethyl)-2-(trifluoromethyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 102415936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).