2-[[5-[4-methyl-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]oxy]acetic acid

C16H18F3NO3 — CID 162561858

IUPAC2-[[5-[4-methyl-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]oxy]acetic acid
SMILESCc1ccc(N2CCC3(CC3OCC(=O)O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO3/c1-10-2-3-12(11(6-10)16(17,18)19)20-5-4-15(9-20)7-13(15)23-8-14(21)22/h2-3,6,13H,4-5,7-9H2,1H3,(H,21,22)
InChIKeyCBWDJUIHMCLCLF-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.08
Rot. Bonds4

About 2-[[5-[4-methyl-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]oxy]acetic acid

2-[[5-[4-methyl-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]oxy]acetic acid (PubChem CID 162561858) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2-[[5-[4-methyl-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-methyl-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]oxy]acetic acid
PubChem CID162561858
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name2-[[5-[4-methyl-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]oxy]acetic acid
SMILESCc1ccc(N2CCC3(CC3OCC(=O)O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO3/c1-10-2-3-12(11(6-10)16(17,18)19)20-5-4-15(9-20)7-13(15)23-8-14(21)22/h2-3,6,13H,4-5,7-9H2,1H3,(H,21,22)
InChIKeyCBWDJUIHMCLCLF-UHFFFAOYSA-N
XLogP3.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-methyl-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[4-methyl-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]oxy]acetic acid (CID 162561858) is 2-[[5-[4-methyl-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[4-methyl-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[4-methyl-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]oxy]acetic acid is Cc1ccc(N2CCC3(CC3OCC(=O)O)C2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[5-[4-methyl-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]oxy]acetic acid?
The InChIKey is CBWDJUIHMCLCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-10-2-3-12(11(6-10)16(17,18)19)20-5-4-15(9-20)7-13(15)23-8-14(21)22/h2-3,6,13H,4-5,7-9H2,1H3,(H,21,22).
What are the key properties of 2-[[5-[4-methyl-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]oxy]acetic acid?
2-[[5-[4-methyl-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]oxy]acetic acid has a molecular weight of 329.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-methyl-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]oxy]acetic acid is sourced from PubChem (CID 162561858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).