methyl (2S)-2-pyrrol-1-yl-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate

C15H14F3NO5S — CID 59096726

IUPACmethyl (2S)-2-pyrrol-1-yl-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)n1cccc1
InChIInChI=1S/C15H14F3NO5S/c1-23-14(20)13(19-8-2-3-9-19)10-11-4-6-12(7-5-11)24-25(21,22)15(16,17)18/h2-9,13H,10H2,1H3/t13-/m0/s1
InChIKeyWXQPZNKOHPXENA-ZDUSSCGKSA-N
MW377.34 g/mol
LogP2.67
Rot. Bonds6

About methyl (2S)-2-pyrrol-1-yl-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate

methyl (2S)-2-pyrrol-1-yl-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate (PubChem CID 59096726) has the molecular formula C15H14F3NO5S and a molecular weight of 377.34 g/mol. Its IUPAC name is methyl (2S)-2-pyrrol-1-yl-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-pyrrol-1-yl-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
PubChem CID59096726
Molecular FormulaC15H14F3NO5S
Molecular Weight377.34 g/mol
Exact Mass377.05
IUPAC Namemethyl (2S)-2-pyrrol-1-yl-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)n1cccc1
InChIInChI=1S/C15H14F3NO5S/c1-23-14(20)13(19-8-2-3-9-19)10-11-4-6-12(7-5-11)24-25(21,22)15(16,17)18/h2-9,13H,10H2,1H3/t13-/m0/s1
InChIKeyWXQPZNKOHPXENA-ZDUSSCGKSA-N
XLogP2.67
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-pyrrol-1-yl-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate 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 methyl (2S)-2-pyrrol-1-yl-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-pyrrol-1-yl-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate (CID 59096726) is methyl (2S)-2-pyrrol-1-yl-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-pyrrol-1-yl-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-pyrrol-1-yl-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)n1cccc1.
What is the InChIKey of methyl (2S)-2-pyrrol-1-yl-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The InChIKey is WXQPZNKOHPXENA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H14F3NO5S/c1-23-14(20)13(19-8-2-3-9-19)10-11-4-6-12(7-5-11)24-25(21,22)15(16,17)18/h2-9,13H,10H2,1H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-pyrrol-1-yl-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
methyl (2S)-2-pyrrol-1-yl-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate has a molecular weight of 377.34 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-pyrrol-1-yl-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate is sourced from PubChem (CID 59096726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).