methyl 1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]pyrrolidine-2-carboxylate

C20H18F3NO4 — CID 112809217

IUPACmethyl 1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H18F3NO4/c1-27-19(26)17-9-4-10-24(17)18(25)13-5-2-7-15(11-13)28-16-8-3-6-14(12-16)20(21,22)23/h2-3,5-8,11-12,17H,4,9-10H2,1H3
InChIKeyWGLIFNUIIXEATQ-UHFFFAOYSA-N
MW393.36 g/mol
LogP4.28
Rot. Bonds4

About methyl 1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]pyrrolidine-2-carboxylate

methyl 1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]pyrrolidine-2-carboxylate (PubChem CID 112809217) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is methyl 1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]pyrrolidine-2-carboxylate
PubChem CID112809217
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Namemethyl 1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H18F3NO4/c1-27-19(26)17-9-4-10-24(17)18(25)13-5-2-7-15(11-13)28-16-8-3-6-14(12-16)20(21,22)23/h2-3,5-8,11-12,17H,4,9-10H2,1H3
InChIKeyWGLIFNUIIXEATQ-UHFFFAOYSA-N
XLogP4.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]pyrrolidine-2-carboxylate (CID 112809217) is methyl 1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is WGLIFNUIIXEATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4/c1-27-19(26)17-9-4-10-24(17)18(25)13-5-2-7-15(11-13)28-16-8-3-6-14(12-16)20(21,22)23/h2-3,5-8,11-12,17H,4,9-10H2,1H3.
What are the key properties of methyl 1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]pyrrolidine-2-carboxylate?
methyl 1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 393.36 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 112809217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).