2-[5-oxaspiro[3.5]nonan-8-yl(2,2,2-trifluoroethyl)amino]acetic acid

C12H18F3NO3 — CID 79899088

IUPAC2-[5-oxaspiro[3.5]nonan-8-yl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C1CCOC2(CCC2)C1
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)8-16(7-10(17)18)9-2-5-19-11(6-9)3-1-4-11/h9H,1-8H2,(H,17,18)
InChIKeyUJSZTDBKBYZKDI-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.04
Rot. Bonds4

About 2-[5-oxaspiro[3.5]nonan-8-yl(2,2,2-trifluoroethyl)amino]acetic acid

2-[5-oxaspiro[3.5]nonan-8-yl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79899088) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[5-oxaspiro[3.5]nonan-8-yl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[5-oxaspiro[3.5]nonan-8-yl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79899088
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name2-[5-oxaspiro[3.5]nonan-8-yl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C1CCOC2(CCC2)C1
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)8-16(7-10(17)18)9-2-5-19-11(6-9)3-1-4-11/h9H,1-8H2,(H,17,18)
InChIKeyUJSZTDBKBYZKDI-UHFFFAOYSA-N
XLogP2.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-oxaspiro[3.5]nonan-8-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[5-oxaspiro[3.5]nonan-8-yl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79899088) is 2-[5-oxaspiro[3.5]nonan-8-yl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[5-oxaspiro[3.5]nonan-8-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[5-oxaspiro[3.5]nonan-8-yl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C1CCOC2(CCC2)C1.
What is the InChIKey of 2-[5-oxaspiro[3.5]nonan-8-yl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is UJSZTDBKBYZKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c13-12(14,15)8-16(7-10(17)18)9-2-5-19-11(6-9)3-1-4-11/h9H,1-8H2,(H,17,18).
What are the key properties of 2-[5-oxaspiro[3.5]nonan-8-yl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[5-oxaspiro[3.5]nonan-8-yl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 281.27 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-oxaspiro[3.5]nonan-8-yl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79899088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).