3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid

C18H22F3NO5 — CID 120700277

IUPAC3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)COc2ccccc2C(F)(F)F)(C(=O)O)C1(C)C
InChIInChI=1S/C18H22F3NO5/c1-4-26-13-9-17(15(24)25,16(13,2)3)22-14(23)10-27-12-8-6-5-7-11(12)18(19,20)21/h5-8,13H,4,9-10H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyYYGONEOFMXDTPT-UHFFFAOYSA-N
MW389.37 g/mol
LogP2.86
Rot. Bonds7

About 3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 120700277) has the molecular formula C18H22F3NO5 and a molecular weight of 389.37 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid
PubChem CID120700277
Molecular FormulaC18H22F3NO5
Molecular Weight389.37 g/mol
Exact Mass389.15
IUPAC Name3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)COc2ccccc2C(F)(F)F)(C(=O)O)C1(C)C
InChIInChI=1S/C18H22F3NO5/c1-4-26-13-9-17(15(24)25,16(13,2)3)22-14(23)10-27-12-8-6-5-7-11(12)18(19,20)21/h5-8,13H,4,9-10H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyYYGONEOFMXDTPT-UHFFFAOYSA-N
XLogP2.86
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid (CID 120700277) is 3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)COc2ccccc2C(F)(F)F)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is YYGONEOFMXDTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO5/c1-4-26-13-9-17(15(24)25,16(13,2)3)22-14(23)10-27-12-8-6-5-7-11(12)18(19,20)21/h5-8,13H,4,9-10H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 389.37 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).