(2S)-3-(trifluoromethylsulfonyloxy)-1-tritylpyrrolidine-2-carboxylic acid

C25H22F3NO5S — CID 87798791

IUPAC(2S)-3-(trifluoromethylsulfonyloxy)-1-tritylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C(OS(=O)(=O)C(F)(F)F)CCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22F3NO5S/c26-25(27,28)35(32,33)34-21-16-17-29(22(21)23(30)31)24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2,(H,30,31)/t21?,22-/m0/s1
InChIKeyHMHVNPUYPVKXTH-KEKNWZKVSA-N
MW505.51 g/mol
LogP4.37
Rot. Bonds7

About (2S)-3-(trifluoromethylsulfonyloxy)-1-tritylpyrrolidine-2-carboxylic acid

(2S)-3-(trifluoromethylsulfonyloxy)-1-tritylpyrrolidine-2-carboxylic acid (PubChem CID 87798791) has the molecular formula C25H22F3NO5S and a molecular weight of 505.51 g/mol. Its IUPAC name is (2S)-3-(trifluoromethylsulfonyloxy)-1-tritylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-(trifluoromethylsulfonyloxy)-1-tritylpyrrolidine-2-carboxylic acid
PubChem CID87798791
Molecular FormulaC25H22F3NO5S
Molecular Weight505.51 g/mol
Exact Mass505.12
IUPAC Name(2S)-3-(trifluoromethylsulfonyloxy)-1-tritylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C(OS(=O)(=O)C(F)(F)F)CCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22F3NO5S/c26-25(27,28)35(32,33)34-21-16-17-29(22(21)23(30)31)24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2,(H,30,31)/t21?,22-/m0/s1
InChIKeyHMHVNPUYPVKXTH-KEKNWZKVSA-N
XLogP4.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-3-(trifluoromethylsulfonyloxy)-1-tritylpyrrolidine-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(trifluoromethylsulfonyloxy)-1-tritylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-3-(trifluoromethylsulfonyloxy)-1-tritylpyrrolidine-2-carboxylic acid (CID 87798791) is (2S)-3-(trifluoromethylsulfonyloxy)-1-tritylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-3-(trifluoromethylsulfonyloxy)-1-tritylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-3-(trifluoromethylsulfonyloxy)-1-tritylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C(OS(=O)(=O)C(F)(F)F)CCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-3-(trifluoromethylsulfonyloxy)-1-tritylpyrrolidine-2-carboxylic acid?
The InChIKey is HMHVNPUYPVKXTH-KEKNWZKVSA-N. The full InChI is InChI=1S/C25H22F3NO5S/c26-25(27,28)35(32,33)34-21-16-17-29(22(21)23(30)31)24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2,(H,30,31)/t21?,22-/m0/s1.
What are the key properties of (2S)-3-(trifluoromethylsulfonyloxy)-1-tritylpyrrolidine-2-carboxylic acid?
(2S)-3-(trifluoromethylsulfonyloxy)-1-tritylpyrrolidine-2-carboxylic acid has a molecular weight of 505.51 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(trifluoromethylsulfonyloxy)-1-tritylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87798791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).