methyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanoate

C16H20F3NO4S — CID 59820133

IUPACmethyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanoate
SMILESCOC(=O)CCC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3NO4S/c1-24-15(21)9-8-13-6-2-3-10-20(13)25(22,23)14-7-4-5-12(11-14)16(17,18)19/h4-5,7,11,13H,2-3,6,8-10H2,1H3
InChIKeyPRXGUHOADUWCMD-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.20
Rot. Bonds5

About methyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanoate

methyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanoate (PubChem CID 59820133) has the molecular formula C16H20F3NO4S and a molecular weight of 379.40 g/mol. Its IUPAC name is methyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanoate
PubChem CID59820133
Molecular FormulaC16H20F3NO4S
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC Namemethyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanoate
SMILESCOC(=O)CCC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3NO4S/c1-24-15(21)9-8-13-6-2-3-10-20(13)25(22,23)14-7-4-5-12(11-14)16(17,18)19/h4-5,7,11,13H,2-3,6,8-10H2,1H3
InChIKeyPRXGUHOADUWCMD-UHFFFAOYSA-N
XLogP3.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanoate?
The IUPAC name of methyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanoate (CID 59820133) is methyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanoate?
The canonical SMILES for methyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanoate is COC(=O)CCC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanoate?
The InChIKey is PRXGUHOADUWCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4S/c1-24-15(21)9-8-13-6-2-3-10-20(13)25(22,23)14-7-4-5-12(11-14)16(17,18)19/h4-5,7,11,13H,2-3,6,8-10H2,1H3.
What are the key properties of methyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanoate?
methyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanoate has a molecular weight of 379.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanoate is sourced from PubChem (CID 59820133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).