[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate

C16H18F3NO4 — CID 2998110

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NCC1CCCO1
InChIInChI=1S/C16H18F3NO4/c17-16(18,19)12-4-1-3-11(7-12)8-15(22)24-10-14(21)20-9-13-5-2-6-23-13/h1,3-4,7,13H,2,5-6,8-10H2,(H,20,21)
InChIKeyVKIRRSGPGGRUFB-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.09
Rot. Bonds6

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 2998110) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID2998110
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NCC1CCCO1
InChIInChI=1S/C16H18F3NO4/c17-16(18,19)12-4-1-3-11(7-12)8-15(22)24-10-14(21)20-9-13-5-2-6-23-13/h1,3-4,7,13H,2,5-6,8-10H2,(H,20,21)
InChIKeyVKIRRSGPGGRUFB-UHFFFAOYSA-N
XLogP2.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 2998110) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate is O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is VKIRRSGPGGRUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c17-16(18,19)12-4-1-3-11(7-12)8-15(22)24-10-14(21)20-9-13-5-2-6-23-13/h1,3-4,7,13H,2,5-6,8-10H2,(H,20,21).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 345.32 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 2998110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).