methyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate

C13H13BrF3NO5S — CID 3860453

IUPACmethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C13H13BrF3NO5S/c1-22-12(19)9-3-2-6-18(9)24(20,21)11-5-4-8(14)7-10(11)23-13(15,16)17/h4-5,7,9H,2-3,6H2,1H3
InChIKeyJFXLQLNLAACMCN-UHFFFAOYSA-N
MW432.21 g/mol
LogP2.67
Rot. Bonds4

About methyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate

methyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 3860453) has the molecular formula C13H13BrF3NO5S and a molecular weight of 432.21 g/mol. Its IUPAC name is methyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID3860453
Molecular FormulaC13H13BrF3NO5S
Molecular Weight432.21 g/mol
Exact Mass430.96
IUPAC Namemethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C13H13BrF3NO5S/c1-22-12(19)9-3-2-6-18(9)24(20,21)11-5-4-8(14)7-10(11)23-13(15,16)17/h4-5,7,9H,2-3,6H2,1H3
InChIKeyJFXLQLNLAACMCN-UHFFFAOYSA-N
XLogP2.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.21
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate (CID 3860453) is methyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of methyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is JFXLQLNLAACMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO5S/c1-22-12(19)9-3-2-6-18(9)24(20,21)11-5-4-8(14)7-10(11)23-13(15,16)17/h4-5,7,9H,2-3,6H2,1H3.
What are the key properties of methyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate?
methyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 432.21 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 3860453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).