methyl 4-fluoro-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxylate

C12H13F2NO3S — CID 68779868

IUPACmethyl 4-fluoro-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(F)CN1S(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13F2NO3S/c1-18-12(16)11-6-9(14)7-15(11)19(17)10-4-2-8(13)3-5-10/h2-5,9,11H,6-7H2,1H3
InChIKeyLZVXJOLVFWTIHN-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.43
Rot. Bonds3

About methyl 4-fluoro-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxylate

methyl 4-fluoro-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxylate (PubChem CID 68779868) has the molecular formula C12H13F2NO3S and a molecular weight of 289.30 g/mol. Its IUPAC name is methyl 4-fluoro-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxylate
PubChem CID68779868
Molecular FormulaC12H13F2NO3S
Molecular Weight289.30 g/mol
Exact Mass289.06
IUPAC Namemethyl 4-fluoro-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(F)CN1S(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13F2NO3S/c1-18-12(16)11-6-9(14)7-15(11)19(17)10-4-2-8(13)3-5-10/h2-5,9,11H,6-7H2,1H3
InChIKeyLZVXJOLVFWTIHN-UHFFFAOYSA-N
XLogP1.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-fluoro-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxylate (CID 68779868) is methyl 4-fluoro-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-fluoro-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-fluoro-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxylate is COC(=O)C1CC(F)CN1S(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 4-fluoro-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxylate?
The InChIKey is LZVXJOLVFWTIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3S/c1-18-12(16)11-6-9(14)7-15(11)19(17)10-4-2-8(13)3-5-10/h2-5,9,11H,6-7H2,1H3.
What are the key properties of methyl 4-fluoro-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxylate?
methyl 4-fluoro-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxylate has a molecular weight of 289.30 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxylate is sourced from PubChem (CID 68779868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).