methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate

C12H13F2NO4S — CID 43409906

IUPACmethyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2NO4S/c1-19-12(16)11-3-2-4-15(11)20(17,18)10-6-8(13)5-9(14)7-10/h5-7,11H,2-4H2,1H3
InChIKeyVCWNYCPPJVTZCW-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.29
Rot. Bonds3

About methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate

methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 43409906) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID43409906
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Namemethyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2NO4S/c1-19-12(16)11-3-2-4-15(11)20(17,18)10-6-8(13)5-9(14)7-10/h5-7,11H,2-4H2,1H3
InChIKeyVCWNYCPPJVTZCW-UHFFFAOYSA-N
XLogP1.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409886
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43431558
ethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 63322451
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
methyl (2S,3aR,7aR)-1-(3,5-difluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124792975
methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 81259925
methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 617150
methyl 1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-2-carboxylate
CID 43423589

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 43409906) is methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is VCWNYCPPJVTZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c1-19-12(16)11-3-2-4-15(11)20(17,18)10-6-8(13)5-9(14)7-10/h5-7,11H,2-4H2,1H3.
What are the key properties of methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate?
methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 305.30 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 43409906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).