dimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate

C17H20F3NO7S — CID 97245733

IUPACdimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCCC[C@@H]2[C@H](O)C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO7S/c1-27-15(23)10-6-7-11(16(24)28-2)13(9-10)29(25,26)21-8-4-3-5-12(21)14(22)17(18,19)20/h6-7,9,12,14,22H,3-5,8H2,1-2H3/t12-,14+/m1/s1
InChIKeyWELJPYWBBFTMBQ-OCCSQVGLSA-N
MW439.41 g/mol
LogP1.73
Rot. Bonds5

About dimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate

dimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate (PubChem CID 97245733) has the molecular formula C17H20F3NO7S and a molecular weight of 439.41 g/mol. Its IUPAC name is dimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate
PubChem CID97245733
Molecular FormulaC17H20F3NO7S
Molecular Weight439.41 g/mol
Exact Mass439.09
IUPAC Namedimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCCC[C@@H]2[C@H](O)C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO7S/c1-27-15(23)10-6-7-11(16(24)28-2)13(9-10)29(25,26)21-8-4-3-5-12(21)14(22)17(18,19)20/h6-7,9,12,14,22H,3-5,8H2,1-2H3/t12-,14+/m1/s1
InChIKeyWELJPYWBBFTMBQ-OCCSQVGLSA-N
XLogP1.73
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate (CID 97245733) is dimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCCC[C@@H]2[C@H](O)C(F)(F)F)c1.
What is the InChIKey of dimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
The InChIKey is WELJPYWBBFTMBQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H20F3NO7S/c1-27-15(23)10-6-7-11(16(24)28-2)13(9-10)29(25,26)21-8-4-3-5-12(21)14(22)17(18,19)20/h6-7,9,12,14,22H,3-5,8H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of dimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
dimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate has a molecular weight of 439.41 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 97245733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).