3-[(5-methylfuran-2-yl)-(trifluoromethylsulfonyl)amino]propanoic acid

C9H10F3NO5S — CID 11012063

IUPAC3-[(5-methylfuran-2-yl)-(trifluoromethylsulfonyl)amino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)S(=O)(=O)C(F)(F)F)o1
InChIInChI=1S/C9H10F3NO5S/c1-6-2-3-7(18-6)13(5-4-8(14)15)19(16,17)9(10,11)12/h2-3H,4-5H2,1H3,(H,14,15)
InChIKeyRZPFMLAUDATWOH-UHFFFAOYSA-N
MW301.24 g/mol
LogP1.72
Rot. Bonds5

About 3-[(5-methylfuran-2-yl)-(trifluoromethylsulfonyl)amino]propanoic acid

3-[(5-methylfuran-2-yl)-(trifluoromethylsulfonyl)amino]propanoic acid (PubChem CID 11012063) has the molecular formula C9H10F3NO5S and a molecular weight of 301.24 g/mol. Its IUPAC name is 3-[(5-methylfuran-2-yl)-(trifluoromethylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-methylfuran-2-yl)-(trifluoromethylsulfonyl)amino]propanoic acid
PubChem CID11012063
Molecular FormulaC9H10F3NO5S
Molecular Weight301.24 g/mol
Exact Mass301.02
IUPAC Name3-[(5-methylfuran-2-yl)-(trifluoromethylsulfonyl)amino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)S(=O)(=O)C(F)(F)F)o1
InChIInChI=1S/C9H10F3NO5S/c1-6-2-3-7(18-6)13(5-4-8(14)15)19(16,17)9(10,11)12/h2-3H,4-5H2,1H3,(H,14,15)
InChIKeyRZPFMLAUDATWOH-UHFFFAOYSA-N
XLogP1.72
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylfuran-2-yl)-(trifluoromethylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[(5-methylfuran-2-yl)-(trifluoromethylsulfonyl)amino]propanoic acid (CID 11012063) is 3-[(5-methylfuran-2-yl)-(trifluoromethylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(5-methylfuran-2-yl)-(trifluoromethylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[(5-methylfuran-2-yl)-(trifluoromethylsulfonyl)amino]propanoic acid is Cc1ccc(N(CCC(=O)O)S(=O)(=O)C(F)(F)F)o1.
What is the InChIKey of 3-[(5-methylfuran-2-yl)-(trifluoromethylsulfonyl)amino]propanoic acid?
The InChIKey is RZPFMLAUDATWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO5S/c1-6-2-3-7(18-6)13(5-4-8(14)15)19(16,17)9(10,11)12/h2-3H,4-5H2,1H3,(H,14,15).
What are the key properties of 3-[(5-methylfuran-2-yl)-(trifluoromethylsulfonyl)amino]propanoic acid?
3-[(5-methylfuran-2-yl)-(trifluoromethylsulfonyl)amino]propanoic acid has a molecular weight of 301.24 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylfuran-2-yl)-(trifluoromethylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 11012063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).