2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid

C10H11F3N2O4 — CID 114608949

IUPAC2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid
SMILESO=C(NCC(O)C(=O)O)c1cccn1CC(F)(F)F
InChIInChI=1S/C10H11F3N2O4/c11-10(12,13)5-15-3-1-2-6(15)8(17)14-4-7(16)9(18)19/h1-3,7,16H,4-5H2,(H,14,17)(H,18,19)
InChIKeyFYJLZAUQXSSGJX-UHFFFAOYSA-N
MW280.20 g/mol
LogP0.23
Rot. Bonds5

About 2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid

2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid (PubChem CID 114608949) has the molecular formula C10H11F3N2O4 and a molecular weight of 280.20 g/mol. Its IUPAC name is 2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid
PubChem CID114608949
Molecular FormulaC10H11F3N2O4
Molecular Weight280.20 g/mol
Exact Mass280.07
IUPAC Name2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid
SMILESO=C(NCC(O)C(=O)O)c1cccn1CC(F)(F)F
InChIInChI=1S/C10H11F3N2O4/c11-10(12,13)5-15-3-1-2-6(15)8(17)14-4-7(16)9(18)19/h1-3,7,16H,4-5H2,(H,14,17)(H,18,19)
InChIKeyFYJLZAUQXSSGJX-UHFFFAOYSA-N
XLogP0.23
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid (CID 114608949) is 2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid is O=C(NCC(O)C(=O)O)c1cccn1CC(F)(F)F.
What is the InChIKey of 2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid?
The InChIKey is FYJLZAUQXSSGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4/c11-10(12,13)5-15-3-1-2-6(15)8(17)14-4-7(16)9(18)19/h1-3,7,16H,4-5H2,(H,14,17)(H,18,19).
What are the key properties of 2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid?
2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid has a molecular weight of 280.20 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 114608949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).