(2S)-2-(2-tert-butylphenyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid

C16H18F3NO5S — CID 87758859

IUPAC(2S)-2-(2-tert-butylphenyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid
SMILESCC(C)(C)c1ccccc1[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)O
InChIInChI=1S/C16H18F3NO5S/c1-15(2,3)12-7-5-4-6-11(12)13-8-10(9-20(13)14(21)22)25-26(23,24)16(17,18)19/h4-8,13H,9H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyRRFMDPOOIUENAW-ZDUSSCGKSA-N
MW393.38 g/mol
LogP3.77
Rot. Bonds3

About (2S)-2-(2-tert-butylphenyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid

(2S)-2-(2-tert-butylphenyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 87758859) has the molecular formula C16H18F3NO5S and a molecular weight of 393.38 g/mol. Its IUPAC name is (2S)-2-(2-tert-butylphenyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(2-tert-butylphenyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid
PubChem CID87758859
Molecular FormulaC16H18F3NO5S
Molecular Weight393.38 g/mol
Exact Mass393.09
IUPAC Name(2S)-2-(2-tert-butylphenyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid
SMILESCC(C)(C)c1ccccc1[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)O
InChIInChI=1S/C16H18F3NO5S/c1-15(2,3)12-7-5-4-6-11(12)13-8-10(9-20(13)14(21)22)25-26(23,24)16(17,18)19/h4-8,13H,9H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyRRFMDPOOIUENAW-ZDUSSCGKSA-N
XLogP3.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-tert-butylphenyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid?
The IUPAC name of (2S)-2-(2-tert-butylphenyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid (CID 87758859) is (2S)-2-(2-tert-butylphenyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(2-tert-butylphenyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for (2S)-2-(2-tert-butylphenyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid is CC(C)(C)c1ccccc1[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)O.
What is the InChIKey of (2S)-2-(2-tert-butylphenyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid?
The InChIKey is RRFMDPOOIUENAW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18F3NO5S/c1-15(2,3)12-7-5-4-6-11(12)13-8-10(9-20(13)14(21)22)25-26(23,24)16(17,18)19/h4-8,13H,9H2,1-3H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-(2-tert-butylphenyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid?
(2S)-2-(2-tert-butylphenyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 393.38 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-tert-butylphenyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 87758859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).