(5S)-5-tert-butyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid

C16H18F3NO5S — CID 87758862

IUPAC(5S)-5-tert-butyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid
SMILESCC(C)(C)[C@]1(c2ccccc2)C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)O
InChIInChI=1S/C16H18F3NO5S/c1-14(2,3)15(11-7-5-4-6-8-11)9-12(10-20(15)13(21)22)25-26(23,24)16(17,18)19/h4-9H,10H2,1-3H3,(H,21,22)/t15-/m1/s1
InChIKeyUJNLUJHBCIYRHN-OAHLLOKOSA-N
MW393.38 g/mol
LogP3.67
Rot. Bonds3

About (5S)-5-tert-butyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid

(5S)-5-tert-butyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid (PubChem CID 87758862) has the molecular formula C16H18F3NO5S and a molecular weight of 393.38 g/mol. Its IUPAC name is (5S)-5-tert-butyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-tert-butyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid
PubChem CID87758862
Molecular FormulaC16H18F3NO5S
Molecular Weight393.38 g/mol
Exact Mass393.09
IUPAC Name(5S)-5-tert-butyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid
SMILESCC(C)(C)[C@]1(c2ccccc2)C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)O
InChIInChI=1S/C16H18F3NO5S/c1-14(2,3)15(11-7-5-4-6-8-11)9-12(10-20(15)13(21)22)25-26(23,24)16(17,18)19/h4-9H,10H2,1-3H3,(H,21,22)/t15-/m1/s1
InChIKeyUJNLUJHBCIYRHN-OAHLLOKOSA-N
XLogP3.67
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 ≤ 53.67
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 (5S)-5-tert-butyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid?
The IUPAC name of (5S)-5-tert-butyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid (CID 87758862) is (5S)-5-tert-butyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid.
What is the SMILES notation for (5S)-5-tert-butyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid?
The canonical SMILES for (5S)-5-tert-butyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid is CC(C)(C)[C@]1(c2ccccc2)C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)O.
What is the InChIKey of (5S)-5-tert-butyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid?
The InChIKey is UJNLUJHBCIYRHN-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18F3NO5S/c1-14(2,3)15(11-7-5-4-6-8-11)9-12(10-20(15)13(21)22)25-26(23,24)16(17,18)19/h4-9H,10H2,1-3H3,(H,21,22)/t15-/m1/s1.
What are the key properties of (5S)-5-tert-butyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid?
(5S)-5-tert-butyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid has a molecular weight of 393.38 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrole-1-carboxylic acid is sourced from PubChem (CID 87758862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).