3,3,3-trifluoro-2-methyl-2-(5-oxaspiro[3.5]nonan-8-ylamino)propanoic acid

C12H18F3NO3 — CID 79901712

IUPAC3,3,3-trifluoro-2-methyl-2-(5-oxaspiro[3.5]nonan-8-ylamino)propanoic acid
SMILESCC(NC1CCOC2(CCC2)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-10(9(17)18,12(13,14)15)16-8-3-6-19-11(7-8)4-2-5-11/h8,16H,2-7H2,1H3,(H,17,18)
InChIKeyLJRQSUOEUOXEFT-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.08
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-(5-oxaspiro[3.5]nonan-8-ylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(5-oxaspiro[3.5]nonan-8-ylamino)propanoic acid (PubChem CID 79901712) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(5-oxaspiro[3.5]nonan-8-ylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(5-oxaspiro[3.5]nonan-8-ylamino)propanoic acid
PubChem CID79901712
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name3,3,3-trifluoro-2-methyl-2-(5-oxaspiro[3.5]nonan-8-ylamino)propanoic acid
SMILESCC(NC1CCOC2(CCC2)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-10(9(17)18,12(13,14)15)16-8-3-6-19-11(7-8)4-2-5-11/h8,16H,2-7H2,1H3,(H,17,18)
InChIKeyLJRQSUOEUOXEFT-UHFFFAOYSA-N
XLogP2.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(5-oxaspiro[3.5]nonan-8-ylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(5-oxaspiro[3.5]nonan-8-ylamino)propanoic acid (CID 79901712) is 3,3,3-trifluoro-2-methyl-2-(5-oxaspiro[3.5]nonan-8-ylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(5-oxaspiro[3.5]nonan-8-ylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(5-oxaspiro[3.5]nonan-8-ylamino)propanoic acid is CC(NC1CCOC2(CCC2)C1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(5-oxaspiro[3.5]nonan-8-ylamino)propanoic acid?
The InChIKey is LJRQSUOEUOXEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-10(9(17)18,12(13,14)15)16-8-3-6-19-11(7-8)4-2-5-11/h8,16H,2-7H2,1H3,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(5-oxaspiro[3.5]nonan-8-ylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(5-oxaspiro[3.5]nonan-8-ylamino)propanoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(5-oxaspiro[3.5]nonan-8-ylamino)propanoic acid is sourced from PubChem (CID 79901712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).