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

C9H14F3NO4S — CID 103245062

IUPAC3,3,3-trifluoro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]propanoic acid
SMILESCC1(NCC(C(=O)O)C(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C9H14F3NO4S/c1-8(2-3-18(16,17)5-8)13-4-6(7(14)15)9(10,11)12/h6,13H,2-5H2,1H3,(H,14,15)
InChIKeyVGNHTHNLNKXEEP-UHFFFAOYSA-N
MW289.27 g/mol
LogP0.42
Rot. Bonds4

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

3,3,3-trifluoro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]propanoic acid (PubChem CID 103245062) has the molecular formula C9H14F3NO4S and a molecular weight of 289.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]propanoic acid
PubChem CID103245062
Molecular FormulaC9H14F3NO4S
Molecular Weight289.27 g/mol
Exact Mass289.06
IUPAC Name3,3,3-trifluoro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]propanoic acid
SMILESCC1(NCC(C(=O)O)C(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C9H14F3NO4S/c1-8(2-3-18(16,17)5-8)13-4-6(7(14)15)9(10,11)12/h6,13H,2-5H2,1H3,(H,14,15)
InChIKeyVGNHTHNLNKXEEP-UHFFFAOYSA-N
XLogP0.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 50.42
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-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]propanoic acid (CID 103245062) is 3,3,3-trifluoro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]propanoic acid is CC1(NCC(C(=O)O)C(F)(F)F)CCS(=O)(=O)C1.
What is the InChIKey of 3,3,3-trifluoro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]propanoic acid?
The InChIKey is VGNHTHNLNKXEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c1-8(2-3-18(16,17)5-8)13-4-6(7(14)15)9(10,11)12/h6,13H,2-5H2,1H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]propanoic acid has a molecular weight of 289.27 g/mol, XLogP of 0.42, 4 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-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]propanoic acid is sourced from PubChem (CID 103245062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).