2,5-dihydroxy-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]oxypyrrole-3-sulfonic acid

C11H11F3N2O8S — CID 123953433

IUPAC2,5-dihydroxy-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]oxypyrrole-3-sulfonic acid
SMILESO=C(On1c(O)cc(S(=O)(=O)O)c1O)[C@@H]1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C11H11F3N2O8S/c12-11(13,14)10(20)15-3-1-2-5(15)9(19)24-16-7(17)4-6(8(16)18)25(21,22)23/h4-5,17-18H,1-3H2,(H,21,22,23)/t5-/m0/s1
InChIKeySKFDDWQLVVTWSR-YFKPBYRVSA-N
MW388.28 g/mol
LogP-0.35
Rot. Bonds3

About 2,5-dihydroxy-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]oxypyrrole-3-sulfonic acid

2,5-dihydroxy-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]oxypyrrole-3-sulfonic acid (PubChem CID 123953433) has the molecular formula C11H11F3N2O8S and a molecular weight of 388.28 g/mol. Its IUPAC name is 2,5-dihydroxy-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]oxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name2,5-dihydroxy-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]oxypyrrole-3-sulfonic acid
PubChem CID123953433
Molecular FormulaC11H11F3N2O8S
Molecular Weight388.28 g/mol
Exact Mass388.02
IUPAC Name2,5-dihydroxy-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]oxypyrrole-3-sulfonic acid
SMILESO=C(On1c(O)cc(S(=O)(=O)O)c1O)[C@@H]1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C11H11F3N2O8S/c12-11(13,14)10(20)15-3-1-2-5(15)9(19)24-16-7(17)4-6(8(16)18)25(21,22)23/h4-5,17-18H,1-3H2,(H,21,22,23)/t5-/m0/s1
InChIKeySKFDDWQLVVTWSR-YFKPBYRVSA-N
XLogP-0.35
TPSA146.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,5-dihydroxy-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]oxypyrrole-3-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53695448
2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid
CID 123316549
2,5-Dihydroxy-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]oxypyrrole-3-sulfonic acid
CID 123693710

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]oxypyrrole-3-sulfonic acid?
The IUPAC name of 2,5-dihydroxy-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]oxypyrrole-3-sulfonic acid (CID 123953433) is 2,5-dihydroxy-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]oxypyrrole-3-sulfonic acid.
What is the SMILES notation for 2,5-dihydroxy-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]oxypyrrole-3-sulfonic acid?
The canonical SMILES for 2,5-dihydroxy-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]oxypyrrole-3-sulfonic acid is O=C(On1c(O)cc(S(=O)(=O)O)c1O)[C@@H]1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of 2,5-dihydroxy-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]oxypyrrole-3-sulfonic acid?
The InChIKey is SKFDDWQLVVTWSR-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H11F3N2O8S/c12-11(13,14)10(20)15-3-1-2-5(15)9(19)24-16-7(17)4-6(8(16)18)25(21,22)23/h4-5,17-18H,1-3H2,(H,21,22,23)/t5-/m0/s1.
What are the key properties of 2,5-dihydroxy-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]oxypyrrole-3-sulfonic acid?
2,5-dihydroxy-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]oxypyrrole-3-sulfonic acid has a molecular weight of 388.28 g/mol, XLogP of -0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]oxypyrrole-3-sulfonic acid is sourced from PubChem (CID 123953433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).