3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanoic acid

C10H17F3N2O4S — CID 103239412

IUPAC3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanoic acid
SMILESCS(=O)(=O)N1CCC(NCC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O4S/c1-20(18,19)15-4-2-7(3-5-15)14-6-8(9(16)17)10(11,12)13/h7-8,14H,2-6H2,1H3,(H,16,17)
InChIKeyGFIMYRUXMKJVDV-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.26
Rot. Bonds5

About 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanoic acid (PubChem CID 103239412) has the molecular formula C10H17F3N2O4S and a molecular weight of 318.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanoic acid
PubChem CID103239412
Molecular FormulaC10H17F3N2O4S
Molecular Weight318.32 g/mol
Exact Mass318.09
IUPAC Name3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanoic acid
SMILESCS(=O)(=O)N1CCC(NCC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O4S/c1-20(18,19)15-4-2-7(3-5-15)14-6-8(9(16)17)10(11,12)13/h7-8,14H,2-6H2,1H3,(H,16,17)
InChIKeyGFIMYRUXMKJVDV-UHFFFAOYSA-N
XLogP0.26
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanoic acid (CID 103239412) is 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanoic acid is CS(=O)(=O)N1CCC(NCC(C(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanoic acid?
The InChIKey is GFIMYRUXMKJVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4S/c1-20(18,19)15-4-2-7(3-5-15)14-6-8(9(16)17)10(11,12)13/h7-8,14H,2-6H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanoic acid has a molecular weight of 318.32 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanoic acid is sourced from PubChem (CID 103239412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).