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

C13H16FNO3S — CID 68785086

IUPACmethyl 4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(F)CN1S(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16FNO3S/c1-9-3-5-11(6-4-9)19(17)15-8-10(14)7-12(15)13(16)18-2/h3-6,10,12H,7-8H2,1-2H3
InChIKeyOZOHVJZMGMEOHT-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.60
Rot. Bonds3

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

methyl 4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carboxylate (PubChem CID 68785086) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl 4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carboxylate
PubChem CID68785086
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Namemethyl 4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(F)CN1S(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16FNO3S/c1-9-3-5-11(6-4-9)19(17)15-8-10(14)7-12(15)13(16)18-2/h3-6,10,12H,7-8H2,1-2H3
InChIKeyOZOHVJZMGMEOHT-UHFFFAOYSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.60
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-methylphenyl)sulfinylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carboxylate (CID 68785086) is methyl 4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carboxylate is COC(=O)C1CC(F)CN1S(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carboxylate?
The InChIKey is OZOHVJZMGMEOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-9-3-5-11(6-4-9)19(17)15-8-10(14)7-12(15)13(16)18-2/h3-6,10,12H,7-8H2,1-2H3.
What are the key properties of methyl 4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carboxylate?
methyl 4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.60, 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-methylphenyl)sulfinylpyrrolidine-2-carboxylate is sourced from PubChem (CID 68785086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).